2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole

C14H9N5O2S3 — CID 18708812

IUPAC2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole
SMILESCn1c(Sc2nc3ccc([N+](=O)[O-])cc3s2)nnc1-c1cccs1
InChIInChI=1S/C14H9N5O2S3/c1-18-12(10-3-2-6-22-10)16-17-13(18)24-14-15-9-5-4-8(19(20)21)7-11(9)23-14/h2-7H,1H3
InChIKeyUEWRASZSOMQENP-UHFFFAOYSA-N
MW375.46 g/mol
LogP4.21
Rot. Bonds4

About 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole

2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole (PubChem CID 18708812) has the molecular formula C14H9N5O2S3 and a molecular weight of 375.46 g/mol. Its IUPAC name is 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole
PubChem CID18708812
Molecular FormulaC14H9N5O2S3
Molecular Weight375.46 g/mol
Exact Mass374.99
IUPAC Name2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole
SMILESCn1c(Sc2nc3ccc([N+](=O)[O-])cc3s2)nnc1-c1cccs1
InChIInChI=1S/C14H9N5O2S3/c1-18-12(10-3-2-6-22-10)16-17-13(18)24-14-15-9-5-4-8(19(20)21)7-11(9)23-14/h2-7H,1H3
InChIKeyUEWRASZSOMQENP-UHFFFAOYSA-N
XLogP4.21
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole with MolForge

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Related Compounds

6-chloro-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole
CID 2811221
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
CID 133467749
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole
CID 56575271
2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole
CID 18707801
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole
CID 2878743
4,5-dibromo-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
CID 18707672
2-[(1S)-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 7702374
N'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 46661601
5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55733368
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole
CID 18708586
6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole (CID 18708812) is 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole is Cn1c(Sc2nc3ccc([N+](=O)[O-])cc3s2)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole?
The InChIKey is UEWRASZSOMQENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O2S3/c1-18-12(10-3-2-6-22-10)16-17-13(18)24-14-15-9-5-4-8(19(20)21)7-11(9)23-14/h2-7H,1H3.
What are the key properties of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole?
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole has a molecular weight of 375.46 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 18708812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).