4-chloro-N-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-prop-2-enylbenzenesulfonamide

C16H14ClN3O3S2 — CID 8934441

IUPAC4-chloro-N-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(Cc1cc(=O)n2ccsc2n1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O3S2/c1-2-7-19(25(22,23)14-5-3-12(17)4-6-14)11-13-10-15(21)20-8-9-24-16(20)18-13/h2-6,8-10H,1,7,11H2
InChIKeyYJRMKQURGCQJEG-UHFFFAOYSA-N
MW395.89 g/mol
LogP2.79
Rot. Bonds6

About 4-chloro-N-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-prop-2-enylbenzenesulfonamide

4-chloro-N-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 8934441) has the molecular formula C16H14ClN3O3S2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 4-chloro-N-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID8934441
Molecular FormulaC16H14ClN3O3S2
Molecular Weight395.89 g/mol
Exact Mass395.02
IUPAC Name4-chloro-N-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(Cc1cc(=O)n2ccsc2n1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O3S2/c1-2-7-19(25(22,23)14-5-3-12(17)4-6-14)11-13-10-15(21)20-8-9-24-16(20)18-13/h2-6,8-10H,1,7,11H2
InChIKeyYJRMKQURGCQJEG-UHFFFAOYSA-N
XLogP2.79
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135469038
7-{[4-(phenylsulfonyl)piperazin-1-yl]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3557649
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-methyl-1,3-thiazol-2-ylidene)acetamide
CID 2547676
7-[[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42912183
2-[4-(3-Chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46452552
2-[4-(3-Chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46556493
7-{[(4-chlorophenyl)sulfanyl]methyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3888445
7-{[(4-Chlorophenyl)sulfanyl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-A]pyrimidin-5-one
CID 20873936
7-amino-3-{[(4-chlorophenyl)sulfonyl]methyl}-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 25250403
7-[[4-(2,5-Dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2463648
7-[[4-(2,5-Dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2463649
7-[[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 6466367

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-prop-2-enylbenzenesulfonamide (CID 8934441) is 4-chloro-N-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-prop-2-enylbenzenesulfonamide is C=CCN(Cc1cc(=O)n2ccsc2n1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is YJRMKQURGCQJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S2/c1-2-7-19(25(22,23)14-5-3-12(17)4-6-14)11-13-10-15(21)20-8-9-24-16(20)18-13/h2-6,8-10H,1,7,11H2.
What are the key properties of 4-chloro-N-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-prop-2-enylbenzenesulfonamide?
4-chloro-N-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 395.89 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 8934441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).