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

C73H78ClN9O3S10 — CID 158838988

IUPACacetonitrile;2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane
SMILESCC.CC.CC.CC#N.C[N+](=O)[O-].Cc1ccc(C)c2sc(-c3ccc(CO)s3)nc12.Cc1ccc(C)c2sc(-c3cccs3)nc12.Cc1ccc(C)c2sc(-c3cccs3)nc12.Cc1ccc(C)c2sc(-c3csc(Cl)n3)nc12.Cc1ccc(C)c2sc(-c3cscn3)nc12
InChIInChI=1S/C14H13NOS2.2C13H11NS2.C12H9ClN2S2.C12H10N2S2.C2H3N.3C2H6.CH3NO2/c1-8-3-4-9(2)13-12(8)15-14(18-13)11-6-5-10(7-16)17-11;2*1-8-5-6-9(2)12-11(8)14-13(16-12)10-4-3-7-15-10;1-6-3-4-7(2)10-9(6)15-11(17-10)8-5-16-12(13)14-8;1-7-3-4-8(2)11-10(7)14-12(16-11)9-5-15-6-13-9;1-2-3;3*1-2;1-2(3)4/h3-6,16H,7H2,1-2H3;2*3-7H,1-2H3;3-5H,1-2H3;3-6H,1-2H3;1H3;3*1-2H3;1H3
InChIKeyIXZNFXBCTOHBES-UHFFFAOYSA-N
MW1485.61 g/mol
LogP25.65
Rot. Bonds6

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

acetonitrile;2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane (PubChem CID 158838988) has the molecular formula C73H78ClN9O3S10 and a molecular weight of 1485.61 g/mol. Its IUPAC name is acetonitrile;2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane.

Molecular Properties

Compound Nameacetonitrile;2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane
PubChem CID158838988
Molecular FormulaC73H78ClN9O3S10
Molecular Weight1485.61 g/mol
Exact Mass1483.31
IUPAC Nameacetonitrile;2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane
SMILESCC.CC.CC.CC#N.C[N+](=O)[O-].Cc1ccc(C)c2sc(-c3ccc(CO)s3)nc12.Cc1ccc(C)c2sc(-c3cccs3)nc12.Cc1ccc(C)c2sc(-c3cccs3)nc12.Cc1ccc(C)c2sc(-c3csc(Cl)n3)nc12.Cc1ccc(C)c2sc(-c3cscn3)nc12
InChIInChI=1S/C14H13NOS2.2C13H11NS2.C12H9ClN2S2.C12H10N2S2.C2H3N.3C2H6.CH3NO2/c1-8-3-4-9(2)13-12(8)15-14(18-13)11-6-5-10(7-16)17-11;2*1-8-5-6-9(2)12-11(8)14-13(16-12)10-4-3-7-15-10;1-6-3-4-7(2)10-9(6)15-11(17-10)8-5-16-12(13)14-8;1-7-3-4-8(2)11-10(7)14-12(16-11)9-5-15-6-13-9;1-2-3;3*1-2;1-2(3)4/h3-6,16H,7H2,1-2H3;2*3-7H,1-2H3;3-5H,1-2H3;3-6H,1-2H3;1H3;3*1-2H3;1H3
InChIKeyIXZNFXBCTOHBES-UHFFFAOYSA-N
XLogP25.65
TPSA177.39 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds6
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001485.61
LogP ≤ 525.65
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-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane?
The IUPAC name of acetonitrile;2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane (CID 158838988) is acetonitrile;2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane.
What is the SMILES notation for acetonitrile;2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane?
The canonical SMILES for acetonitrile;2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane is CC.CC.CC.CC#N.C[N+](=O)[O-].Cc1ccc(C)c2sc(-c3ccc(CO)s3)nc12.Cc1ccc(C)c2sc(-c3cccs3)nc12.Cc1ccc(C)c2sc(-c3cccs3)nc12.Cc1ccc(C)c2sc(-c3csc(Cl)n3)nc12.Cc1ccc(C)c2sc(-c3cscn3)nc12.
What is the InChIKey of acetonitrile;2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane?
The InChIKey is IXZNFXBCTOHBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS2.2C13H11NS2.C12H9ClN2S2.C12H10N2S2.C2H3N.3C2H6.CH3NO2/c1-8-3-4-9(2)13-12(8)15-14(18-13)11-6-5-10(7-16)17-11;2*1-8-5-6-9(2)12-11(8)14-13(16-12)10-4-3-7-15-10;1-6-3-4-7(2)10-9(6)15-11(17-10)8-5-16-12(13)14-8;1-7-3-4-8(2)11-10(7)14-12(16-11)9-5-15-6-13-9;1-2-3;3*1-2;1-2(3)4/h3-6,16H,7H2,1-2H3;2*3-7H,1-2H3;3-5H,1-2H3;3-6H,1-2H3;1H3;3*1-2H3;1H3.
What are the key properties of acetonitrile;2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane?
acetonitrile;2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane has a molecular weight of 1485.61 g/mol, XLogP of 25.65, 6 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;[5-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophen-2-yl]methanol;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane is sourced from PubChem (CID 158838988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).