2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone

C16H17ClN2O4S3 — CID 1295639

IUPAC2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1ccc(S(=O)(=O)c2nc(SCC(=O)N3CCOCC3)sc2Cl)cc1
InChIInChI=1S/C16H17ClN2O4S3/c1-11-2-4-12(5-3-11)26(21,22)15-14(17)25-16(18-15)24-10-13(20)19-6-8-23-9-7-19/h2-5H,6-10H2,1H3
InChIKeyBXULXMNRRLEOOL-UHFFFAOYSA-N
MW432.98 g/mol
LogP2.89
Rot. Bonds5

About 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 1295639) has the molecular formula C16H17ClN2O4S3 and a molecular weight of 432.98 g/mol. Its IUPAC name is 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID1295639
Molecular FormulaC16H17ClN2O4S3
Molecular Weight432.98 g/mol
Exact Mass432.00
IUPAC Name2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1ccc(S(=O)(=O)c2nc(SCC(=O)N3CCOCC3)sc2Cl)cc1
InChIInChI=1S/C16H17ClN2O4S3/c1-11-2-4-12(5-3-11)26(21,22)15-14(17)25-16(18-15)24-10-13(20)19-6-8-23-9-7-19/h2-5H,6-10H2,1H3
InChIKeyBXULXMNRRLEOOL-UHFFFAOYSA-N
XLogP2.89
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 1295639) is 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone is Cc1ccc(S(=O)(=O)c2nc(SCC(=O)N3CCOCC3)sc2Cl)cc1.
What is the InChIKey of 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is BXULXMNRRLEOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S3/c1-11-2-4-12(5-3-11)26(21,22)15-14(17)25-16(18-15)24-10-13(20)19-6-8-23-9-7-19/h2-5H,6-10H2,1H3.
What are the key properties of 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 432.98 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 1295639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).