N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-1,3-thiazole-4-sulfonamide

C22H18N2O5S2 — CID 54711542

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-1,3-thiazole-4-sulfonamide
SMILESO=c1oc2ccccc2c(O)c1C(c1cccc(NS(=O)(=O)c2cscn2)c1)C1CC1
InChIInChI=1S/C22H18N2O5S2/c25-21-16-6-1-2-7-17(16)29-22(26)20(21)19(13-8-9-13)14-4-3-5-15(10-14)24-31(27,28)18-11-30-12-23-18/h1-7,10-13,19,24-25H,8-9H2
InChIKeyRAUZSEFLHWFIPS-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.30
Rot. Bonds6

About N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-1,3-thiazole-4-sulfonamide

N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-1,3-thiazole-4-sulfonamide (PubChem CID 54711542) has the molecular formula C22H18N2O5S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-1,3-thiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-1,3-thiazole-4-sulfonamide
PubChem CID54711542
Molecular FormulaC22H18N2O5S2
Molecular Weight454.53 g/mol
Exact Mass454.07
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-1,3-thiazole-4-sulfonamide
SMILESO=c1oc2ccccc2c(O)c1C(c1cccc(NS(=O)(=O)c2cscn2)c1)C1CC1
InChIInChI=1S/C22H18N2O5S2/c25-21-16-6-1-2-7-17(16)29-22(26)20(21)19(13-8-9-13)14-4-3-5-15(10-14)24-31(27,28)18-11-30-12-23-18/h1-7,10-13,19,24-25H,8-9H2
InChIKeyRAUZSEFLHWFIPS-UHFFFAOYSA-N
XLogP4.30
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methylsulfonyl]pyridine-3-carbonitrile
CID 54711605
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1-methylimidazole-4-sulfonamide
CID 54688967
4-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 54724864
3-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 70200888
N-[3-[1-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)butyl]phenyl]-1,3-thiazole-4-sulfonamide
CID 70201127
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
CID 54724870
4-bromo-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 54682809
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,4-difluorobenzenesulfonamide
CID 54688961
2,4-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 54688960
2-chloro-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 70196632
N-[3-[cyclopropyl-[4-hydroxy-6-[4-(oxan-4-yl)butyl]-2-oxopyran-3-yl]methyl]phenyl]pyridine-2-sulfonamide
CID 67697554
2,5-dichloro-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]thiophene-3-sulfonamide
CID 54724845

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-1,3-thiazole-4-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-1,3-thiazole-4-sulfonamide (CID 54711542) is N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-1,3-thiazole-4-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-1,3-thiazole-4-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-1,3-thiazole-4-sulfonamide is O=c1oc2ccccc2c(O)c1C(c1cccc(NS(=O)(=O)c2cscn2)c1)C1CC1.
What is the InChIKey of N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-1,3-thiazole-4-sulfonamide?
The InChIKey is RAUZSEFLHWFIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S2/c25-21-16-6-1-2-7-17(16)29-22(26)20(21)19(13-8-9-13)14-4-3-5-15(10-14)24-31(27,28)18-11-30-12-23-18/h1-7,10-13,19,24-25H,8-9H2.
What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-1,3-thiazole-4-sulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-1,3-thiazole-4-sulfonamide has a molecular weight of 454.53 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-1,3-thiazole-4-sulfonamide is sourced from PubChem (CID 54711542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).