N-(3-chloro-4-methylphenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide

C13H14ClN5OS — CID 24855351

IUPACN-(3-chloro-4-methylphenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide
SMILESCc1ccc(NC(=O)Cc2csc(N=C(N)N)n2)cc1Cl
InChIInChI=1S/C13H14ClN5OS/c1-7-2-3-8(4-10(7)14)17-11(20)5-9-6-21-13(18-9)19-12(15)16/h2-4,6H,5H2,1H3,(H,17,20)(H4,15,16,18,19)
InChIKeyQRHGMXCSUAXUNK-UHFFFAOYSA-N
MW323.81 g/mol
LogP2.19
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide

N-(3-chloro-4-methylphenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide (PubChem CID 24855351) has the molecular formula C13H14ClN5OS and a molecular weight of 323.81 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide
PubChem CID24855351
Molecular FormulaC13H14ClN5OS
Molecular Weight323.81 g/mol
Exact Mass323.06
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide
SMILESCc1ccc(NC(=O)Cc2csc(N=C(N)N)n2)cc1Cl
InChIInChI=1S/C13H14ClN5OS/c1-7-2-3-8(4-10(7)14)17-11(20)5-9-6-21-13(18-9)19-12(15)16/h2-4,6H,5H2,1H3,(H,17,20)(H4,15,16,18,19)
InChIKeyQRHGMXCSUAXUNK-UHFFFAOYSA-N
XLogP2.19
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-ethylphenyl)acetamide
CID 24855468
2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride
CID 24855352
N-(4-cyanophenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide;hydrochloride
CID 24855407
N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 7900431
2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 24855603
2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetamide
CID 24855605
2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-methoxy-2-methylphenyl)acetamide;hydrochloride
CID 24855608
N-(3-chloro-4-methylphenyl)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 30424894
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 16898772
3-(2-amino-1,3-thiazol-4-yl)-N-(3-chloro-4-methylphenyl)propanamide
CID 110330184
N-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 26841961
N-(3-chloro-4-methylphenyl)-2-(4-methyl-1,3-oxazol-5-yl)acetamide
CID 110679911

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide (CID 24855351) is N-(3-chloro-4-methylphenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide is Cc1ccc(NC(=O)Cc2csc(N=C(N)N)n2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide?
The InChIKey is QRHGMXCSUAXUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5OS/c1-7-2-3-8(4-10(7)14)17-11(20)5-9-6-21-13(18-9)19-12(15)16/h2-4,6H,5H2,1H3,(H,17,20)(H4,15,16,18,19).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide has a molecular weight of 323.81 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 24855351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).