(2S,3S)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide

C15H16N2O4S2 — CID 96824698

IUPAC(2S,3S)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1nc(C)c(S(=O)(=O)NC(=O)[C@H]2Oc3ccccc3[C@@H]2C)s1
InChIInChI=1S/C15H16N2O4S2/c1-8-11-6-4-5-7-12(11)21-13(8)14(18)17-23(19,20)15-9(2)16-10(3)22-15/h4-8,13H,1-3H3,(H,17,18)/t8-,13-/m0/s1
InChIKeyKBCWSCLVGMJIFD-SDBXPKJASA-N
MW352.44 g/mol
LogP2.13
Rot. Bonds3

About (2S,3S)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide

(2S,3S)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 96824698) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (2S,3S)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID96824698
Molecular FormulaC15H16N2O4S2
Molecular Weight352.44 g/mol
Exact Mass352.06
IUPAC Name(2S,3S)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1nc(C)c(S(=O)(=O)NC(=O)[C@H]2Oc3ccccc3[C@@H]2C)s1
InChIInChI=1S/C15H16N2O4S2/c1-8-11-6-4-5-7-12(11)21-13(8)14(18)17-23(19,20)15-9(2)16-10(3)22-15/h4-8,13H,1-3H3,(H,17,18)/t8-,13-/m0/s1
InChIKeyKBCWSCLVGMJIFD-SDBXPKJASA-N
XLogP2.13
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2S,3S)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide (CID 96824698) is (2S,3S)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide is Cc1nc(C)c(S(=O)(=O)NC(=O)[C@H]2Oc3ccccc3[C@@H]2C)s1.
What is the InChIKey of (2S,3S)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is KBCWSCLVGMJIFD-SDBXPKJASA-N. The full InChI is InChI=1S/C15H16N2O4S2/c1-8-11-6-4-5-7-12(11)21-13(8)14(18)17-23(19,20)15-9(2)16-10(3)22-15/h4-8,13H,1-3H3,(H,17,18)/t8-,13-/m0/s1.
What are the key properties of (2S,3S)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
(2S,3S)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 352.44 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 96824698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).