N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

C16H17N5OS2 — CID 9231809

IUPACN-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
SMILESCc1nc(CC(=O)N/N=C\c2cc(C)n(-c3nccs3)c2C)cs1
InChIInChI=1S/C16H17N5OS2/c1-10-6-13(11(2)21(10)16-17-4-5-23-16)8-18-20-15(22)7-14-9-24-12(3)19-14/h4-6,8-9H,7H2,1-3H3,(H,20,22)/b18-8-
InChIKeyYGMHCWCSVDPOQH-LSCVHKIXSA-N
MW359.48 g/mol
LogP3.01
Rot. Bonds5

About N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide (PubChem CID 9231809) has the molecular formula C16H17N5OS2 and a molecular weight of 359.48 g/mol. Its IUPAC name is N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
PubChem CID9231809
Molecular FormulaC16H17N5OS2
Molecular Weight359.48 g/mol
Exact Mass359.09
IUPAC NameN-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
SMILESCc1nc(CC(=O)N/N=C\c2cc(C)n(-c3nccs3)c2C)cs1
InChIInChI=1S/C16H17N5OS2/c1-10-6-13(11(2)21(10)16-17-4-5-23-16)8-18-20-15(22)7-14-9-24-12(3)19-14/h4-6,8-9H,7H2,1-3H3,(H,20,22)/b18-8-
InChIKeyYGMHCWCSVDPOQH-LSCVHKIXSA-N
XLogP3.01
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]oxamide
CID 9212293
2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide
CID 9217666
N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9464092
2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide
CID 9217756
2-bromo-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]benzamide
CID 9194750
N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(3-methoxyanilino)acetamide
CID 9039338
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 4531211
N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline
CID 9211279
N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463662
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463664
N-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463667
(2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide
CID 9294232

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
The IUPAC name of N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide (CID 9231809) is N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide.
What is the SMILES notation for N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
The canonical SMILES for N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide is Cc1nc(CC(=O)N/N=C\c2cc(C)n(-c3nccs3)c2C)cs1.
What is the InChIKey of N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
The InChIKey is YGMHCWCSVDPOQH-LSCVHKIXSA-N. The full InChI is InChI=1S/C16H17N5OS2/c1-10-6-13(11(2)21(10)16-17-4-5-23-16)8-18-20-15(22)7-14-9-24-12(3)19-14/h4-6,8-9H,7H2,1-3H3,(H,20,22)/b18-8-.
What are the key properties of N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide has a molecular weight of 359.48 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 9231809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).