3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide

C20H18N4O3S2 — CID 135840291

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
SMILESCc1nc(-c2cccc(NC(=O)CC/N=C3\NS(=O)(=O)c4ccccc43)c2)cs1
InChIInChI=1S/C20H18N4O3S2/c1-13-22-17(12-28-13)14-5-4-6-15(11-14)23-19(25)9-10-21-20-16-7-2-3-8-18(16)29(26,27)24-20/h2-8,11-12H,9-10H2,1H3,(H,21,24)(H,23,25)
InChIKeyUPSNTSMQXNVNIK-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.19
Rot. Bonds5

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide (PubChem CID 135840291) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
PubChem CID135840291
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
SMILESCc1nc(-c2cccc(NC(=O)CC/N=C3\NS(=O)(=O)c4ccccc43)c2)cs1
InChIInChI=1S/C20H18N4O3S2/c1-13-22-17(12-28-13)14-5-4-6-15(11-14)23-19(25)9-10-21-20-16-7-2-3-8-18(16)29(26,27)24-20/h2-8,11-12H,9-10H2,1H3,(H,21,24)(H,23,25)
InChIKeyUPSNTSMQXNVNIK-UHFFFAOYSA-N
XLogP3.19
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 135686693
2-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 43218994
5-bromo-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]pentanamide
CID 107908820
3-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 54924319
4-(3,4-dimethoxyphenyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-oxobutanamide
CID 17490429
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)hexanamide
CID 137275628
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 766934
2-(2-fluoroanilino)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 26507291
2-(4-methoxyphenyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 852161
4-chloro-N-[3-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-3-oxopropyl]benzamide
CID 30858687
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]butanamide
CID 135798342
N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135850684

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide (CID 135840291) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide is Cc1nc(-c2cccc(NC(=O)CC/N=C3\NS(=O)(=O)c4ccccc43)c2)cs1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide?
The InChIKey is UPSNTSMQXNVNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c1-13-22-17(12-28-13)14-5-4-6-15(11-14)23-19(25)9-10-21-20-16-7-2-3-8-18(16)29(26,27)24-20/h2-8,11-12H,9-10H2,1H3,(H,21,24)(H,23,25).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide has a molecular weight of 426.52 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide is sourced from PubChem (CID 135840291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).