3-chloro-N-(1,2-thiazol-4-ylsulfanyl)-1H-indol-7-amine

C11H8ClN3S2 — CID 170949712

IUPAC3-chloro-N-(1,2-thiazol-4-ylsulfanyl)-1H-indol-7-amine
SMILESClc1c[nH]c2c(NSc3cnsc3)cccc12
InChIInChI=1S/C11H8ClN3S2/c12-9-5-13-11-8(9)2-1-3-10(11)15-17-7-4-14-16-6-7/h1-6,13,15H
InChIKeyXCETVLGARXWHGD-UHFFFAOYSA-N
MW281.79 g/mol
LogP4.40
Rot. Bonds3

About 3-chloro-N-(1,2-thiazol-4-ylsulfanyl)-1H-indol-7-amine

3-chloro-N-(1,2-thiazol-4-ylsulfanyl)-1H-indol-7-amine (PubChem CID 170949712) has the molecular formula C11H8ClN3S2 and a molecular weight of 281.79 g/mol. Its IUPAC name is 3-chloro-N-(1,2-thiazol-4-ylsulfanyl)-1H-indol-7-amine.

Molecular Properties

Compound Name3-chloro-N-(1,2-thiazol-4-ylsulfanyl)-1H-indol-7-amine
PubChem CID170949712
Molecular FormulaC11H8ClN3S2
Molecular Weight281.79 g/mol
Exact Mass280.98
IUPAC Name3-chloro-N-(1,2-thiazol-4-ylsulfanyl)-1H-indol-7-amine
SMILESClc1c[nH]c2c(NSc3cnsc3)cccc12
InChIInChI=1S/C11H8ClN3S2/c12-9-5-13-11-8(9)2-1-3-10(11)15-17-7-4-14-16-6-7/h1-6,13,15H
InChIKeyXCETVLGARXWHGD-UHFFFAOYSA-N
XLogP4.40
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-chloro-N-(1,2-thiazol-4-ylsulfanyl)-1H-indol-7-amine?
The IUPAC name of 3-chloro-N-(1,2-thiazol-4-ylsulfanyl)-1H-indol-7-amine (CID 170949712) is 3-chloro-N-(1,2-thiazol-4-ylsulfanyl)-1H-indol-7-amine.
What is the SMILES notation for 3-chloro-N-(1,2-thiazol-4-ylsulfanyl)-1H-indol-7-amine?
The canonical SMILES for 3-chloro-N-(1,2-thiazol-4-ylsulfanyl)-1H-indol-7-amine is Clc1c[nH]c2c(NSc3cnsc3)cccc12.
What is the InChIKey of 3-chloro-N-(1,2-thiazol-4-ylsulfanyl)-1H-indol-7-amine?
The InChIKey is XCETVLGARXWHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3S2/c12-9-5-13-11-8(9)2-1-3-10(11)15-17-7-4-14-16-6-7/h1-6,13,15H.
What are the key properties of 3-chloro-N-(1,2-thiazol-4-ylsulfanyl)-1H-indol-7-amine?
3-chloro-N-(1,2-thiazol-4-ylsulfanyl)-1H-indol-7-amine has a molecular weight of 281.79 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,2-thiazol-4-ylsulfanyl)-1H-indol-7-amine is sourced from PubChem (CID 170949712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).