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

C17H13N5O2S3 — CID 56575271

IUPAC2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(Sc3nnc(Cc4cccs4)n3C3CC3)sc2c1
InChIInChI=1S/C17H13N5O2S3/c23-22(24)11-5-6-13-14(8-11)26-17(18-13)27-16-20-19-15(21(16)10-3-4-10)9-12-2-1-7-25-12/h1-2,5-8,10H,3-4,9H2
InChIKeyAHOSTMJKOCQDTK-UHFFFAOYSA-N
MW415.53 g/mol
LogP4.93
Rot. Bonds6

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

2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole (PubChem CID 56575271) has the molecular formula C17H13N5O2S3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole
PubChem CID56575271
Molecular FormulaC17H13N5O2S3
Molecular Weight415.53 g/mol
Exact Mass415.02
IUPAC Name2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(Sc3nnc(Cc4cccs4)n3C3CC3)sc2c1
InChIInChI=1S/C17H13N5O2S3/c23-22(24)11-5-6-13-14(8-11)26-17(18-13)27-16-20-19-15(21(16)10-3-4-10)9-12-2-1-7-25-12/h1-2,5-8,10H,3-4,9H2
InChIKeyAHOSTMJKOCQDTK-UHFFFAOYSA-N
XLogP4.93
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.93
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-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole
CID 18708812
N'-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide
CID 3878755
2-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid
CID 18707682
2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole
CID 18707707
6-nitro-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]-1,3-benzothiazole
CID 56574403
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole
CID 2878743
2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole
CID 18707801
2-[(1S)-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 7702374
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 17419952
5-[1-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-ethyl-1,2,4-oxadiazole
CID 47020773
4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 1248872
1-(3-nitrophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112770581

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole (CID 56575271) is 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole is O=[N+]([O-])c1ccc2nc(Sc3nnc(Cc4cccs4)n3C3CC3)sc2c1.
What is the InChIKey of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole?
The InChIKey is AHOSTMJKOCQDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S3/c23-22(24)11-5-6-13-14(8-11)26-17(18-13)27-16-20-19-15(21(16)10-3-4-10)9-12-2-1-7-25-12/h1-2,5-8,10H,3-4,9H2.
What are the key properties of 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole?
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole has a molecular weight of 415.53 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 56575271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).