5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide

C19H17ClN4O3S2 — CID 17313994

IUPAC5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cc(Cl)ccc3OC)cc2s1
InChIInChI=1S/C19H17ClN4O3S2/c1-3-16(25)23-19-22-13-6-5-11(9-15(13)29-19)21-18(28)24-17(26)12-8-10(20)4-7-14(12)27-2/h4-9H,3H2,1-2H3,(H,22,23,25)(H2,21,24,26,28)
InChIKeyOIVRLYWSLJAIFH-UHFFFAOYSA-N
MW448.96 g/mol
LogP4.43
Rot. Bonds5

About 5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide

5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide (PubChem CID 17313994) has the molecular formula C19H17ClN4O3S2 and a molecular weight of 448.96 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
PubChem CID17313994
Molecular FormulaC19H17ClN4O3S2
Molecular Weight448.96 g/mol
Exact Mass448.04
IUPAC Name5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cc(Cl)ccc3OC)cc2s1
InChIInChI=1S/C19H17ClN4O3S2/c1-3-16(25)23-19-22-13-6-5-11(9-15(13)29-19)21-18(28)24-17(26)12-8-10(20)4-7-14(12)27-2/h4-9H,3H2,1-2H3,(H,22,23,25)(H2,21,24,26,28)
InChIKeyOIVRLYWSLJAIFH-UHFFFAOYSA-N
XLogP4.43
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide
CID 22779775
2,6-dimethoxy-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
CID 6457255
5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3941772
3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide
CID 23100746
4-phenyl-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide
CID 17098569
N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 5215569
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-2-chloro-4-methylbenzamide
CID 4995122
5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1143892
4-(5-chloro-2-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxobutanamide
CID 108747754
N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide
CID 22778881
N-[6-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325764
N-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127453

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide (CID 17313994) is 5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide is CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cc(Cl)ccc3OC)cc2s1.
What is the InChIKey of 5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide?
The InChIKey is OIVRLYWSLJAIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S2/c1-3-16(25)23-19-22-13-6-5-11(9-15(13)29-19)21-18(28)24-17(26)12-8-10(20)4-7-14(12)27-2/h4-9H,3H2,1-2H3,(H,22,23,25)(H2,21,24,26,28).
What are the key properties of 5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide?
5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide has a molecular weight of 448.96 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[[2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]benzamide is sourced from PubChem (CID 17313994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).