(5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

C23H23N3O7S — CID 42434641

IUPAC(5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCOc1cccc(OC[C@H](O)CNC(=O)[C@@H]2CC(=O)c3sc(NC(=O)c4ccoc4)nc3C2)c1
InChIInChI=1S/C23H23N3O7S/c1-31-16-3-2-4-17(9-16)33-12-15(27)10-24-21(29)14-7-18-20(19(28)8-14)34-23(25-18)26-22(30)13-5-6-32-11-13/h2-6,9,11,14-15,27H,7-8,10,12H2,1H3,(H,24,29)(H,25,26,30)/t14-,15+/m0/s1
InChIKeyLRRFDRSAVXPLKF-LSDHHAIUSA-N
MW485.52 g/mol
LogP2.30
Rot. Bonds9

About (5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

(5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (PubChem CID 42434641) has the molecular formula C23H23N3O7S and a molecular weight of 485.52 g/mol. Its IUPAC name is (5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
PubChem CID42434641
Molecular FormulaC23H23N3O7S
Molecular Weight485.52 g/mol
Exact Mass485.13
IUPAC Name(5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCOc1cccc(OC[C@H](O)CNC(=O)[C@@H]2CC(=O)c3sc(NC(=O)c4ccoc4)nc3C2)c1
InChIInChI=1S/C23H23N3O7S/c1-31-16-3-2-4-17(9-16)33-12-15(27)10-24-21(29)14-7-18-20(19(28)8-14)34-23(25-18)26-22(30)13-5-6-32-11-13/h2-6,9,11,14-15,27H,7-8,10,12H2,1H3,(H,24,29)(H,25,26,30)/t14-,15+/m0/s1
InChIKeyLRRFDRSAVXPLKF-LSDHHAIUSA-N
XLogP2.30
TPSA139.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide with MolForge

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Related Compounds

2-[(4-methoxybenzoyl)amino]-7-oxo-N-(2-thiophen-2-ylethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45199691
(5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125170560
2-[(3-methoxybenzoyl)amino]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45192405
(5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 125167765
(5R)-2-[(3-methylbenzoyl)amino]-7-oxo-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 98771673
N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazoline-4-carboxamide
CID 45202899
2-benzamido-N-methyl-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45177633
(3S)-N-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 97040682
(5R)-3-[(2-chlorophenyl)methyl]-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42498615
(5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125168231
1-cyclohexyl-3-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]urea
CID 126437318
(5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 42368181

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The IUPAC name of (5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (CID 42434641) is (5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for (5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for (5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is COc1cccc(OC[C@H](O)CNC(=O)[C@@H]2CC(=O)c3sc(NC(=O)c4ccoc4)nc3C2)c1.
What is the InChIKey of (5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The InChIKey is LRRFDRSAVXPLKF-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H23N3O7S/c1-31-16-3-2-4-17(9-16)33-12-15(27)10-24-21(29)14-7-18-20(19(28)8-14)34-23(25-18)26-22(30)13-5-6-32-11-13/h2-6,9,11,14-15,27H,7-8,10,12H2,1H3,(H,24,29)(H,25,26,30)/t14-,15+/m0/s1.
What are the key properties of (5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
(5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide has a molecular weight of 485.52 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(furan-3-carbonylamino)-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 42434641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).