N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

C19H16N4O4S2 — CID 22109313

IUPACN-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCc1nc(-c2cccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)c2)cs1
InChIInChI=1S/C19H16N4O4S2/c1-11-20-17(10-28-11)12-3-2-4-13(7-12)23-29(26,27)14-5-6-15-16(8-14)22-19(25)9-18(24)21-15/h2-8,10,23H,9H2,1H3,(H,21,24)(H,22,25)
InChIKeyTZXHEBNYNOJECM-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.20
Rot. Bonds4

About N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 22109313) has the molecular formula C19H16N4O4S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID22109313
Molecular FormulaC19H16N4O4S2
Molecular Weight428.50 g/mol
Exact Mass428.06
IUPAC NameN-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCc1nc(-c2cccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)c2)cs1
InChIInChI=1S/C19H16N4O4S2/c1-11-20-17(10-28-11)12-3-2-4-13(7-12)23-29(26,27)14-5-6-15-16(8-14)22-19(25)9-18(24)21-15/h2-8,10,23H,9H2,1H3,(H,21,24)(H,22,25)
InChIKeyTZXHEBNYNOJECM-UHFFFAOYSA-N
XLogP3.20
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 684183
3,5-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1H-pyrazole-4-sulfonamide
CID 8002125
3-[4-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfamoyl]phenyl]propanoate
CID 8002269
2-methyl-4-[3-(sulfamoylamino)phenyl]-1,3-thiazole
CID 112573268
2-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-1,3-dihydroindole-5-sulfonamide
CID 9055823
2,5-difluoro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 9240048
4-fluoro-2-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 24656453
N-(3-methylphenyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 18197715
N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 39833657
3-chloro-4-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 122286270
3-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-1,2-dihydropyrrol-5-one
CID 125433089
3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinoline-8-sulfonamide
CID 31046759

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 22109313) is N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is Cc1nc(-c2cccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)c2)cs1.
What is the InChIKey of N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is TZXHEBNYNOJECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S2/c1-11-20-17(10-28-11)12-3-2-4-13(7-12)23-29(26,27)14-5-6-15-16(8-14)22-19(25)9-18(24)21-15/h2-8,10,23H,9H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 428.50 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 22109313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).