N-[2-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-hydroxyoxolane-2-carboxamide

C21H20N4O5S2 — CID 177333174

IUPACN-[2-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-hydroxyoxolane-2-carboxamide
SMILESNC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)C4CC(O)CO4)cc3s2)cc1
InChIInChI=1S/C21H20N4O5S2/c22-19(28)11-1-3-12(4-2-11)23-18(27)10-31-21-25-15-6-5-13(7-17(15)32-21)24-20(29)16-8-14(26)9-30-16/h1-7,14,16,26H,8-10H2,(H2,22,28)(H,23,27)(H,24,29)
InChIKeyONCFPZJTLDZVPF-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.21
Rot. Bonds7

About N-[2-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-hydroxyoxolane-2-carboxamide

N-[2-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-hydroxyoxolane-2-carboxamide (PubChem CID 177333174) has the molecular formula C21H20N4O5S2 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[2-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-hydroxyoxolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-hydroxyoxolane-2-carboxamide
PubChem CID177333174
Molecular FormulaC21H20N4O5S2
Molecular Weight472.55 g/mol
Exact Mass472.09
IUPAC NameN-[2-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-hydroxyoxolane-2-carboxamide
SMILESNC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)C4CC(O)CO4)cc3s2)cc1
InChIInChI=1S/C21H20N4O5S2/c22-19(28)11-1-3-12(4-2-11)23-18(27)10-31-21-25-15-6-5-13(7-17(15)32-21)24-20(29)16-8-14(26)9-30-16/h1-7,14,16,26H,8-10H2,(H2,22,28)(H,23,27)(H,24,29)
InChIKeyONCFPZJTLDZVPF-UHFFFAOYSA-N
XLogP2.21
TPSA143.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-hydroxyoxolane-2-carboxamide with MolForge

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Related Compounds

2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 23822602
N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135122
N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]adamantane-1-carboxamide
CID 46264103
N-(4-acetylphenyl)-2-[(6-methyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 5302036
N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1253902
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1040778
methyl (2S,4S)-4-[[2-[[6-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]oxolane-2-carboxylate
CID 177333175
4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264159
N-naphthalen-2-yl-2-[2-oxo-2-[[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylacetamide
CID 124530116
2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 3640298
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 23935601
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1252649

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-hydroxyoxolane-2-carboxamide?
The IUPAC name of N-[2-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-hydroxyoxolane-2-carboxamide (CID 177333174) is N-[2-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-hydroxyoxolane-2-carboxamide.
What is the SMILES notation for N-[2-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-hydroxyoxolane-2-carboxamide?
The canonical SMILES for N-[2-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-hydroxyoxolane-2-carboxamide is NC(=O)c1ccc(NC(=O)CSc2nc3ccc(NC(=O)C4CC(O)CO4)cc3s2)cc1.
What is the InChIKey of N-[2-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-hydroxyoxolane-2-carboxamide?
The InChIKey is ONCFPZJTLDZVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S2/c22-19(28)11-1-3-12(4-2-11)23-18(27)10-31-21-25-15-6-5-13(7-17(15)32-21)24-20(29)16-8-14(26)9-30-16/h1-7,14,16,26H,8-10H2,(H2,22,28)(H,23,27)(H,24,29).
What are the key properties of N-[2-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-hydroxyoxolane-2-carboxamide?
N-[2-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-hydroxyoxolane-2-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 2.21, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-hydroxyoxolane-2-carboxamide is sourced from PubChem (CID 177333174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).