acetonitrile;2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;ethane;nitromethane

C73H73BrN8O5S10 — CID 161249751

IUPACacetonitrile;2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;ethane;nitromethane
SMILESCC.CC#N.C[N+](=O)[O-].C[N+](=O)[O-].Cc1ccc(-c2nc3c(C)ccc(C)c3s2)s1.Cc1ccc(C)c2sc(-c3ccc(Br)s3)nc12.Cc1ccc(C)c2sc(-c3ccc(CO)s3)nc12.Cc1ccc(C)c2sc(-c3cccs3)nc12.Cc1ccc(C)c2sc(-c3ccsc3)nc12
InChIInChI=1S/C14H13NOS2.C14H13NS2.C13H10BrNS2.2C13H11NS2.C2H3N.C2H6.2CH3NO2/c1-8-3-4-9(2)13-12(8)15-14(18-13)11-6-5-10(7-16)17-11;1-8-4-5-9(2)13-12(8)15-14(17-13)11-7-6-10(3)16-11;1-7-3-4-8(2)12-11(7)15-13(17-12)9-5-6-10(14)16-9;1-8-3-4-9(2)12-11(8)14-13(16-12)10-5-6-15-7-10;1-8-5-6-9(2)12-11(8)14-13(16-12)10-4-3-7-15-10;1-2-3;1-2;2*1-2(3)4/h3-6,16H,7H2,1-2H3;4-7H,1-3H3;3-6H,1-2H3;2*3-7H,1-2H3;1H3;1-2H3;2*1H3
InChIKeyVBCPGZXKZXWLLS-UHFFFAOYSA-N
MW1543.01 g/mol
LogP25.11
Rot. Bonds6

About acetonitrile;2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;ethane;nitromethane

acetonitrile;2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;ethane;nitromethane (PubChem CID 161249751) has the molecular formula C73H73BrN8O5S10 and a molecular weight of 1543.01 g/mol. Its IUPAC name is acetonitrile;2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;ethane;nitromethane.

Molecular Properties

Compound Nameacetonitrile;2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;ethane;nitromethane
PubChem CID161249751
Molecular FormulaC73H73BrN8O5S10
Molecular Weight1543.01 g/mol
Exact Mass1540.21
IUPAC Nameacetonitrile;2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;ethane;nitromethane
SMILESCC.CC#N.C[N+](=O)[O-].C[N+](=O)[O-].Cc1ccc(-c2nc3c(C)ccc(C)c3s2)s1.Cc1ccc(C)c2sc(-c3ccc(Br)s3)nc12.Cc1ccc(C)c2sc(-c3ccc(CO)s3)nc12.Cc1ccc(C)c2sc(-c3cccs3)nc12.Cc1ccc(C)c2sc(-c3ccsc3)nc12
InChIInChI=1S/C14H13NOS2.C14H13NS2.C13H10BrNS2.2C13H11NS2.C2H3N.C2H6.2CH3NO2/c1-8-3-4-9(2)13-12(8)15-14(18-13)11-6-5-10(7-16)17-11;1-8-4-5-9(2)13-12(8)15-14(17-13)11-7-6-10(3)16-11;1-7-3-4-8(2)12-11(7)15-13(17-12)9-5-6-10(14)16-9;1-8-3-4-9(2)12-11(8)14-13(16-12)10-5-6-15-7-10;1-8-5-6-9(2)12-11(8)14-13(16-12)10-4-3-7-15-10;1-2-3;1-2;2*1-2(3)4/h3-6,16H,7H2,1-2H3;4-7H,1-3H3;3-6H,1-2H3;2*3-7H,1-2H3;1H3;1-2H3;2*1H3
InChIKeyVBCPGZXKZXWLLS-UHFFFAOYSA-N
XLogP25.11
TPSA194.75 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds6
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001543.01
LogP ≤ 525.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetonitrile;2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;ethane;nitromethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;ethane;nitromethane?
The IUPAC name of acetonitrile;2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;ethane;nitromethane (CID 161249751) is acetonitrile;2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;ethane;nitromethane.
What is the SMILES notation for acetonitrile;2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;ethane;nitromethane?
The canonical SMILES for acetonitrile;2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;ethane;nitromethane is CC.CC#N.C[N+](=O)[O-].C[N+](=O)[O-].Cc1ccc(-c2nc3c(C)ccc(C)c3s2)s1.Cc1ccc(C)c2sc(-c3ccc(Br)s3)nc12.Cc1ccc(C)c2sc(-c3ccc(CO)s3)nc12.Cc1ccc(C)c2sc(-c3cccs3)nc12.Cc1ccc(C)c2sc(-c3ccsc3)nc12.
What is the InChIKey of acetonitrile;2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;ethane;nitromethane?
The InChIKey is VBCPGZXKZXWLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS2.C14H13NS2.C13H10BrNS2.2C13H11NS2.C2H3N.C2H6.2CH3NO2/c1-8-3-4-9(2)13-12(8)15-14(18-13)11-6-5-10(7-16)17-11;1-8-4-5-9(2)13-12(8)15-14(17-13)11-7-6-10(3)16-11;1-7-3-4-8(2)12-11(7)15-13(17-12)9-5-6-10(14)16-9;1-8-3-4-9(2)12-11(8)14-13(16-12)10-5-6-15-7-10;1-8-5-6-9(2)12-11(8)14-13(16-12)10-4-3-7-15-10;1-2-3;1-2;2*1-2(3)4/h3-6,16H,7H2,1-2H3;4-7H,1-3H3;3-6H,1-2H3;2*3-7H,1-2H3;1H3;1-2H3;2*1H3.
What are the key properties of acetonitrile;2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;ethane;nitromethane?
acetonitrile;2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;ethane;nitromethane has a molecular weight of 1543.01 g/mol, XLogP of 25.11, 6 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;ethane;nitromethane is sourced from PubChem (CID 161249751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).