2-(4,5-dihydro-1,3-thiazol-2-yl)-N-thiophen-2-ylsulfanyl-1H-indol-7-amine

C15H13N3S3 — CID 126635023

IUPAC2-(4,5-dihydro-1,3-thiazol-2-yl)-N-thiophen-2-ylsulfanyl-1H-indol-7-amine
SMILESc1csc(SNc2cccc3cc(C4=NCCS4)[nH]c23)c1
InChIInChI=1S/C15H13N3S3/c1-3-10-9-12(15-16-6-8-20-15)17-14(10)11(4-1)18-21-13-5-2-7-19-13/h1-5,7,9,17-18H,6,8H2
InChIKeyWCERUROTXSBAOV-UHFFFAOYSA-N
MW331.49 g/mol
LogP4.84
Rot. Bonds4

About 2-(4,5-dihydro-1,3-thiazol-2-yl)-N-thiophen-2-ylsulfanyl-1H-indol-7-amine

2-(4,5-dihydro-1,3-thiazol-2-yl)-N-thiophen-2-ylsulfanyl-1H-indol-7-amine (PubChem CID 126635023) has the molecular formula C15H13N3S3 and a molecular weight of 331.49 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-yl)-N-thiophen-2-ylsulfanyl-1H-indol-7-amine.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-yl)-N-thiophen-2-ylsulfanyl-1H-indol-7-amine
PubChem CID126635023
Molecular FormulaC15H13N3S3
Molecular Weight331.49 g/mol
Exact Mass331.03
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-yl)-N-thiophen-2-ylsulfanyl-1H-indol-7-amine
SMILESc1csc(SNc2cccc3cc(C4=NCCS4)[nH]c23)c1
InChIInChI=1S/C15H13N3S3/c1-3-10-9-12(15-16-6-8-20-15)17-14(10)11(4-1)18-21-13-5-2-7-19-13/h1-5,7,9,17-18H,6,8H2
InChIKeyWCERUROTXSBAOV-UHFFFAOYSA-N
XLogP4.84
TPSA40.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-yl)-N-thiophen-2-ylsulfanyl-1H-indol-7-amine?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-yl)-N-thiophen-2-ylsulfanyl-1H-indol-7-amine (CID 126635023) is 2-(4,5-dihydro-1,3-thiazol-2-yl)-N-thiophen-2-ylsulfanyl-1H-indol-7-amine.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-yl)-N-thiophen-2-ylsulfanyl-1H-indol-7-amine?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-yl)-N-thiophen-2-ylsulfanyl-1H-indol-7-amine is c1csc(SNc2cccc3cc(C4=NCCS4)[nH]c23)c1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-yl)-N-thiophen-2-ylsulfanyl-1H-indol-7-amine?
The InChIKey is WCERUROTXSBAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S3/c1-3-10-9-12(15-16-6-8-20-15)17-14(10)11(4-1)18-21-13-5-2-7-19-13/h1-5,7,9,17-18H,6,8H2.
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-yl)-N-thiophen-2-ylsulfanyl-1H-indol-7-amine?
2-(4,5-dihydro-1,3-thiazol-2-yl)-N-thiophen-2-ylsulfanyl-1H-indol-7-amine has a molecular weight of 331.49 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-yl)-N-thiophen-2-ylsulfanyl-1H-indol-7-amine is sourced from PubChem (CID 126635023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).