(2R)-2-[2-[N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C23H20F2N4O3S3 — CID 98403436

IUPAC(2R)-2-[2-[N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)[C@@H](C)SCC(=O)N(c2ccc(SC(F)F)cc2)c2nc3ccccc3s2)no1
InChIInChI=1S/C23H20F2N4O3S3/c1-13-11-19(28-32-13)27-21(31)14(2)33-12-20(30)29(15-7-9-16(10-8-15)34-22(24)25)23-26-17-5-3-4-6-18(17)35-23/h3-11,14,22H,12H2,1-2H3,(H,27,28,31)/t14-/m1/s1
InChIKeyPVAWXOQFTDDMTM-CQSZACIVSA-N
MW534.64 g/mol
LogP6.33
Rot. Bonds9

About (2R)-2-[2-[N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

(2R)-2-[2-[N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 98403436) has the molecular formula C23H20F2N4O3S3 and a molecular weight of 534.64 g/mol. Its IUPAC name is (2R)-2-[2-[N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[2-[N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID98403436
Molecular FormulaC23H20F2N4O3S3
Molecular Weight534.64 g/mol
Exact Mass534.07
IUPAC Name(2R)-2-[2-[N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)[C@@H](C)SCC(=O)N(c2ccc(SC(F)F)cc2)c2nc3ccccc3s2)no1
InChIInChI=1S/C23H20F2N4O3S3/c1-13-11-19(28-32-13)27-21(31)14(2)33-12-20(30)29(15-7-9-16(10-8-15)34-22(24)25)23-26-17-5-3-4-6-18(17)35-23/h3-11,14,22H,12H2,1-2H3,(H,27,28,31)/t14-/m1/s1
InChIKeyPVAWXOQFTDDMTM-CQSZACIVSA-N
XLogP6.33
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[2-[N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of (2R)-2-[2-[N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 98403436) is (2R)-2-[2-[N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for (2R)-2-[2-[N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for (2R)-2-[2-[N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1cc(NC(=O)[C@@H](C)SCC(=O)N(c2ccc(SC(F)F)cc2)c2nc3ccccc3s2)no1.
What is the InChIKey of (2R)-2-[2-[N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is PVAWXOQFTDDMTM-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20F2N4O3S3/c1-13-11-19(28-32-13)27-21(31)14(2)33-12-20(30)29(15-7-9-16(10-8-15)34-22(24)25)23-26-17-5-3-4-6-18(17)35-23/h3-11,14,22H,12H2,1-2H3,(H,27,28,31)/t14-/m1/s1.
What are the key properties of (2R)-2-[2-[N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
(2R)-2-[2-[N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 534.64 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 98403436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).