2-[(3R,4S)-4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide

C24H24N2O5S2 — CID 129208171

IUPAC2-[(3R,4S)-4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide
SMILESCC1(S(=O)(=O)NC(=O)c2ccccc2-c2ccc3c(c2)OC[C@@H](Cc2cscn2)[C@@H]3O)CC1
InChIInChI=1S/C24H24N2O5S2/c1-24(8-9-24)33(29,30)26-23(28)19-5-3-2-4-18(19)15-6-7-20-21(11-15)31-12-16(22(20)27)10-17-13-32-14-25-17/h2-7,11,13-14,16,22,27H,8-10,12H2,1H3,(H,26,28)/t16-,22+/m1/s1
InChIKeyDHQVCUABQAKPCV-ZHRRBRCNSA-N
MW484.60 g/mol
LogP3.71
Rot. Bonds6

About 2-[(3R,4S)-4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide

2-[(3R,4S)-4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide (PubChem CID 129208171) has the molecular formula C24H24N2O5S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[(3R,4S)-4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide.

Molecular Properties

Compound Name2-[(3R,4S)-4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide
PubChem CID129208171
Molecular FormulaC24H24N2O5S2
Molecular Weight484.60 g/mol
Exact Mass484.11
IUPAC Name2-[(3R,4S)-4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide
SMILESCC1(S(=O)(=O)NC(=O)c2ccccc2-c2ccc3c(c2)OC[C@@H](Cc2cscn2)[C@@H]3O)CC1
InChIInChI=1S/C24H24N2O5S2/c1-24(8-9-24)33(29,30)26-23(28)19-5-3-2-4-18(19)15-6-7-20-21(11-15)31-12-16(22(20)27)10-17-13-32-14-25-17/h2-7,11,13-14,16,22,27H,8-10,12H2,1H3,(H,26,28)/t16-,22+/m1/s1
InChIKeyDHQVCUABQAKPCV-ZHRRBRCNSA-N
XLogP3.71
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3R,4S)-4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide?
The IUPAC name of 2-[(3R,4S)-4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide (CID 129208171) is 2-[(3R,4S)-4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide.
What is the SMILES notation for 2-[(3R,4S)-4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide?
The canonical SMILES for 2-[(3R,4S)-4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide is CC1(S(=O)(=O)NC(=O)c2ccccc2-c2ccc3c(c2)OC[C@@H](Cc2cscn2)[C@@H]3O)CC1.
What is the InChIKey of 2-[(3R,4S)-4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide?
The InChIKey is DHQVCUABQAKPCV-ZHRRBRCNSA-N. The full InChI is InChI=1S/C24H24N2O5S2/c1-24(8-9-24)33(29,30)26-23(28)19-5-3-2-4-18(19)15-6-7-20-21(11-15)31-12-16(22(20)27)10-17-13-32-14-25-17/h2-7,11,13-14,16,22,27H,8-10,12H2,1H3,(H,26,28)/t16-,22+/m1/s1.
What are the key properties of 2-[(3R,4S)-4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide?
2-[(3R,4S)-4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide has a molecular weight of 484.60 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-hydroxy-3-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(1-methylcyclopropyl)sulfonylbenzamide is sourced from PubChem (CID 129208171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).