(2S)-2-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide

C18H18N2O3S2 — CID 1025508

IUPAC(2S)-2-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide
SMILESCSc1ccc(NC(=O)N2CCS[C@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H18N2O3S2/c1-24-14-5-3-13(4-6-14)19-18(21)20-8-9-25-17(20)12-2-7-15-16(10-12)23-11-22-15/h2-7,10,17H,8-9,11H2,1H3,(H,19,21)/t17-/m0/s1
InChIKeySXPKCKGIVMMHCS-KRWDZBQOSA-N
MW374.49 g/mol
LogP4.42
Rot. Bonds3

About (2S)-2-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide

(2S)-2-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide (PubChem CID 1025508) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide
PubChem CID1025508
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Name(2S)-2-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide
SMILESCSc1ccc(NC(=O)N2CCS[C@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H18N2O3S2/c1-24-14-5-3-13(4-6-14)19-18(21)20-8-9-25-17(20)12-2-7-15-16(10-12)23-11-22-15/h2-7,10,17H,8-9,11H2,1H3,(H,19,21)/t17-/m0/s1
InChIKeySXPKCKGIVMMHCS-KRWDZBQOSA-N
XLogP4.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 5114817
2-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 3548492
(2R)-2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-1,3-thiazolidine-3-carboxamide
CID 1025456
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)-1,3-thiazolidine-3-carboxamide
CID 42781183
(2S)-N-(4-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide
CID 1025146
2-(1,3-benzodioxol-5-yl)-N-(2,4-dimethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 5210443
2-(furan-2-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide
CID 3258101
ethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate
CID 1031440
N-(1,3-benzodioxol-5-yl)-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 86264755
2-(1,3-benzodioxol-5-yl)-N-(2-ethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 3256733
2-(2,4-dimethylphenyl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide
CID 4190131
N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide
CID 4062612

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide (CID 1025508) is (2S)-2-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide is CSc1ccc(NC(=O)N2CCS[C@H]2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide?
The InChIKey is SXPKCKGIVMMHCS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-24-14-5-3-13(4-6-14)19-18(21)20-8-9-25-17(20)12-2-7-15-16(10-12)23-11-22-15/h2-7,10,17H,8-9,11H2,1H3,(H,19,21)/t17-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide?
(2S)-2-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)-1,3-thiazolidine-3-carboxamide is sourced from PubChem (CID 1025508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).