5-(2-chloroanilino)-3-sulfanylidene-1,2-thiazole-4-carbonitrile

C10H6ClN3S2 — CID 169229302

IUPAC5-(2-chloroanilino)-3-sulfanylidene-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2ccccc2Cl)s[nH]c1=S
InChIInChI=1S/C10H6ClN3S2/c11-7-3-1-2-4-8(7)13-10-6(5-12)9(15)14-16-10/h1-4,13H,(H,14,15)
InChIKeyXECDZHNJGNAOEI-UHFFFAOYSA-N
MW267.77 g/mol
LogP4.07
Rot. Bonds2

About 5-(2-chloroanilino)-3-sulfanylidene-1,2-thiazole-4-carbonitrile

5-(2-chloroanilino)-3-sulfanylidene-1,2-thiazole-4-carbonitrile (PubChem CID 169229302) has the molecular formula C10H6ClN3S2 and a molecular weight of 267.77 g/mol. Its IUPAC name is 5-(2-chloroanilino)-3-sulfanylidene-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-chloroanilino)-3-sulfanylidene-1,2-thiazole-4-carbonitrile
PubChem CID169229302
Molecular FormulaC10H6ClN3S2
Molecular Weight267.77 g/mol
Exact Mass266.97
IUPAC Name5-(2-chloroanilino)-3-sulfanylidene-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Nc2ccccc2Cl)s[nH]c1=S
InChIInChI=1S/C10H6ClN3S2/c11-7-3-1-2-4-8(7)13-10-6(5-12)9(15)14-16-10/h1-4,13H,(H,14,15)
InChIKeyXECDZHNJGNAOEI-UHFFFAOYSA-N
XLogP4.07
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.77
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 4613403
CID 3036361
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CID 5081750
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CID 129610
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CID 12594288
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CID 13573165
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CID 973744
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CID 973746
CID 973746

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroanilino)-3-sulfanylidene-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(2-chloroanilino)-3-sulfanylidene-1,2-thiazole-4-carbonitrile (CID 169229302) is 5-(2-chloroanilino)-3-sulfanylidene-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(2-chloroanilino)-3-sulfanylidene-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(2-chloroanilino)-3-sulfanylidene-1,2-thiazole-4-carbonitrile is N#Cc1c(Nc2ccccc2Cl)s[nH]c1=S.
What is the InChIKey of 5-(2-chloroanilino)-3-sulfanylidene-1,2-thiazole-4-carbonitrile?
The InChIKey is XECDZHNJGNAOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3S2/c11-7-3-1-2-4-8(7)13-10-6(5-12)9(15)14-16-10/h1-4,13H,(H,14,15).
What are the key properties of 5-(2-chloroanilino)-3-sulfanylidene-1,2-thiazole-4-carbonitrile?
5-(2-chloroanilino)-3-sulfanylidene-1,2-thiazole-4-carbonitrile has a molecular weight of 267.77 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroanilino)-3-sulfanylidene-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 169229302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).