N-[3-[cyclopropyl-[6-[2-(1-ethylcyclohexa-2,4-dien-1-yl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1,3-thiazole-2-sulfonamide

C28H30N2O5S2 — CID 151917721

IUPACN-[3-[cyclopropyl-[6-[2-(1-ethylcyclohexa-2,4-dien-1-yl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1,3-thiazole-2-sulfonamide
SMILESCCC1(CCc2cc(O)c(C(c3cccc(NS(=O)(=O)c4nccs4)c3)C3CC3)c(=O)o2)C=CC=CC1
InChIInChI=1S/C28H30N2O5S2/c1-2-28(12-4-3-5-13-28)14-11-22-18-23(31)25(26(32)35-22)24(19-9-10-19)20-7-6-8-21(17-20)30-37(33,34)27-29-15-16-36-27/h3-8,12,15-19,24,30-31H,2,9-11,13-14H2,1H3
InChIKeySWCQIBOVHLWXTN-UHFFFAOYSA-N
MW538.69 g/mol
LogP5.99
Rot. Bonds10

About N-[3-[cyclopropyl-[6-[2-(1-ethylcyclohexa-2,4-dien-1-yl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1,3-thiazole-2-sulfonamide

N-[3-[cyclopropyl-[6-[2-(1-ethylcyclohexa-2,4-dien-1-yl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1,3-thiazole-2-sulfonamide (PubChem CID 151917721) has the molecular formula C28H30N2O5S2 and a molecular weight of 538.69 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[6-[2-(1-ethylcyclohexa-2,4-dien-1-yl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1,3-thiazole-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[6-[2-(1-ethylcyclohexa-2,4-dien-1-yl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1,3-thiazole-2-sulfonamide
PubChem CID151917721
Molecular FormulaC28H30N2O5S2
Molecular Weight538.69 g/mol
Exact Mass538.16
IUPAC NameN-[3-[cyclopropyl-[6-[2-(1-ethylcyclohexa-2,4-dien-1-yl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1,3-thiazole-2-sulfonamide
SMILESCCC1(CCc2cc(O)c(C(c3cccc(NS(=O)(=O)c4nccs4)c3)C3CC3)c(=O)o2)C=CC=CC1
InChIInChI=1S/C28H30N2O5S2/c1-2-28(12-4-3-5-13-28)14-11-22-18-23(31)25(26(32)35-22)24(19-9-10-19)20-7-6-8-21(17-20)30-37(33,34)27-29-15-16-36-27/h3-8,12,15-19,24,30-31H,2,9-11,13-14H2,1H3
InChIKeySWCQIBOVHLWXTN-UHFFFAOYSA-N
XLogP5.99
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[cyclopropyl-[6-[2-(1-ethylcyclohexa-2,4-dien-1-yl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1,3-thiazole-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-[6-[2-(1-ethylcyclohexa-2,4-dien-1-yl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1,3-thiazole-2-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-[6-[2-(1-ethylcyclohexa-2,4-dien-1-yl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1,3-thiazole-2-sulfonamide (CID 151917721) is N-[3-[cyclopropyl-[6-[2-(1-ethylcyclohexa-2,4-dien-1-yl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1,3-thiazole-2-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-[6-[2-(1-ethylcyclohexa-2,4-dien-1-yl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1,3-thiazole-2-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-[6-[2-(1-ethylcyclohexa-2,4-dien-1-yl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1,3-thiazole-2-sulfonamide is CCC1(CCc2cc(O)c(C(c3cccc(NS(=O)(=O)c4nccs4)c3)C3CC3)c(=O)o2)C=CC=CC1.
What is the InChIKey of N-[3-[cyclopropyl-[6-[2-(1-ethylcyclohexa-2,4-dien-1-yl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1,3-thiazole-2-sulfonamide?
The InChIKey is SWCQIBOVHLWXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S2/c1-2-28(12-4-3-5-13-28)14-11-22-18-23(31)25(26(32)35-22)24(19-9-10-19)20-7-6-8-21(17-20)30-37(33,34)27-29-15-16-36-27/h3-8,12,15-19,24,30-31H,2,9-11,13-14H2,1H3.
What are the key properties of N-[3-[cyclopropyl-[6-[2-(1-ethylcyclohexa-2,4-dien-1-yl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1,3-thiazole-2-sulfonamide?
N-[3-[cyclopropyl-[6-[2-(1-ethylcyclohexa-2,4-dien-1-yl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1,3-thiazole-2-sulfonamide has a molecular weight of 538.69 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-[6-[2-(1-ethylcyclohexa-2,4-dien-1-yl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-1,3-thiazole-2-sulfonamide is sourced from PubChem (CID 151917721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).