N-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide

C19H17N3O4S2 — CID 53008932

IUPACN-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccccc1NC(=O)c1nsc2ccccc12
InChIInChI=1S/C19H17N3O4S2/c23-18(20-12-9-10-28(25,26)11-12)13-5-1-3-7-15(13)21-19(24)17-14-6-2-4-8-16(14)27-22-17/h1-8,12H,9-11H2,(H,20,23)(H,21,24)
InChIKeyVBEZPUUFCLOXSM-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.47
Rot. Bonds4

About N-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide

N-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide (PubChem CID 53008932) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is N-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide
PubChem CID53008932
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC NameN-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccccc1NC(=O)c1nsc2ccccc12
InChIInChI=1S/C19H17N3O4S2/c23-18(20-12-9-10-28(25,26)11-12)13-5-1-3-7-15(13)21-19(24)17-14-6-2-4-8-16(14)27-22-17/h1-8,12H,9-11H2,(H,20,23)(H,21,24)
InChIKeyVBEZPUUFCLOXSM-UHFFFAOYSA-N
XLogP2.47
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 95574617
2-anilino-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 27710336
2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259720
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid
CID 61182882
N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]-1,2-benzothiazole-3-carboxamide
CID 167983007
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 7047579
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide
CID 6595863
1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
CID 102566913
methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
CID 71691549
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
3-N-(2-chlorophenyl)-5-N-(1,1-dioxothiolan-3-yl)pyridine-3,5-dicarboxamide
CID 109106515
1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide (CID 53008932) is N-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1ccccc1NC(=O)c1nsc2ccccc12.
What is the InChIKey of N-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is VBEZPUUFCLOXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c23-18(20-12-9-10-28(25,26)11-12)13-5-1-3-7-15(13)21-19(24)17-14-6-2-4-8-16(14)27-22-17/h1-8,12H,9-11H2,(H,20,23)(H,21,24).
What are the key properties of N-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide?
N-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 53008932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).