5-chloro-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide

C19H19ClN2O2S3 — CID 5095333

IUPAC5-chloro-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide
SMILESO=S(=O)(N=c1scc(-c2ccccc2)n1C1CCCCC1)c1ccc(Cl)s1
InChIInChI=1S/C19H19ClN2O2S3/c20-17-11-12-18(26-17)27(23,24)21-19-22(15-9-5-2-6-10-15)16(13-25-19)14-7-3-1-4-8-14/h1,3-4,7-8,11-13,15H,2,5-6,9-10H2
InChIKeyOCQSEICVXAYICC-UHFFFAOYSA-N
MW439.03 g/mol
LogP5.73
Rot. Bonds4

About 5-chloro-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide

5-chloro-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide (PubChem CID 5095333) has the molecular formula C19H19ClN2O2S3 and a molecular weight of 439.03 g/mol. Its IUPAC name is 5-chloro-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide
PubChem CID5095333
Molecular FormulaC19H19ClN2O2S3
Molecular Weight439.03 g/mol
Exact Mass438.03
IUPAC Name5-chloro-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide
SMILESO=S(=O)(N=c1scc(-c2ccccc2)n1C1CCCCC1)c1ccc(Cl)s1
InChIInChI=1S/C19H19ClN2O2S3/c20-17-11-12-18(26-17)27(23,24)21-19-22(15-9-5-2-6-10-15)16(13-25-19)14-7-3-1-4-8-14/h1,3-4,7-8,11-13,15H,2,5-6,9-10H2
InChIKeyOCQSEICVXAYICC-UHFFFAOYSA-N
XLogP5.73
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.03
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide (CID 5095333) is 5-chloro-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide is O=S(=O)(N=c1scc(-c2ccccc2)n1C1CCCCC1)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide?
The InChIKey is OCQSEICVXAYICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2S3/c20-17-11-12-18(26-17)27(23,24)21-19-22(15-9-5-2-6-10-15)16(13-25-19)14-7-3-1-4-8-14/h1,3-4,7-8,11-13,15H,2,5-6,9-10H2.
What are the key properties of 5-chloro-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide?
5-chloro-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide has a molecular weight of 439.03 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-cyclohexyl-4-phenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide is sourced from PubChem (CID 5095333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).