2,2-dimethylpropyl N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N-methylcarbamate

C16H22ClN3O2S — CID 126635292

IUPAC2,2-dimethylpropyl N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N-methylcarbamate
SMILES[H]/N=C/C(=C\C=C/C)c1nc(Cl)c(N(C)C(=O)OCC(C)(C)C)s1
InChIInChI=1S/C16H22ClN3O2S/c1-6-7-8-11(9-18)13-19-12(17)14(23-13)20(5)15(21)22-10-16(2,3)4/h6-9,18H,10H2,1-5H3/b7-6-,11-8+,18-9+
InChIKeyCUQJQOARWQZXFY-XBSZSZIESA-N
MW355.89 g/mol
LogP5.02
Rot. Bonds5

About 2,2-dimethylpropyl N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N-methylcarbamate

2,2-dimethylpropyl N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N-methylcarbamate (PubChem CID 126635292) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N-methylcarbamate
PubChem CID126635292
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC Name2,2-dimethylpropyl N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N-methylcarbamate
SMILES[H]/N=C/C(=C\C=C/C)c1nc(Cl)c(N(C)C(=O)OCC(C)(C)C)s1
InChIInChI=1S/C16H22ClN3O2S/c1-6-7-8-11(9-18)13-19-12(17)14(23-13)20(5)15(21)22-10-16(2,3)4/h6-9,18H,10H2,1-5H3/b7-6-,11-8+,18-9+
InChIKeyCUQJQOARWQZXFY-XBSZSZIESA-N
XLogP5.02
TPSA66.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.89
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropyl N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N,2-dimethylpropanamide
CID 118944463
(2Z,4Z)-N-(2,2-dimethylpropyl)-2-methanimidoyl-N-methylhexa-2,4-dien-1-amine
CID 118478105
(3E,5Z)-1-imino-3-methanimidoylhepta-3,5-dien-2-one
CID 156556155
2,2-dimethylpropyl (Z)-but-2-enoate
CID 144512748
ethyl 2-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 162592978
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
bis(2,2-dimethylpropyl) 2,5-dimethylthiophene-3,4-dicarboxylate
CID 140513738
(2-amino-2-methylbutyl) N,N-dimethylcarbamate
CID 79337457
2,2-dimethylpropyl 2-[(E)-prop-1-enoxy]acetate
CID 140890180
7-[(4-fluorophenoxy)methyl]-3-(1-iminobut-2-en-2-yl)-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 123301936
2,2-dimethylpropyl N-(4-methylphenyl)sulfonyl-N-trimethylsilylcarbamate
CID 134871602
2,2-dimethylpropyl acetate
CID 13552

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N-methylcarbamate?
The IUPAC name of 2,2-dimethylpropyl N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N-methylcarbamate (CID 126635292) is 2,2-dimethylpropyl N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N-methylcarbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N-methylcarbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N-methylcarbamate is [H]/N=C/C(=C\C=C/C)c1nc(Cl)c(N(C)C(=O)OCC(C)(C)C)s1.
What is the InChIKey of 2,2-dimethylpropyl N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N-methylcarbamate?
The InChIKey is CUQJQOARWQZXFY-XBSZSZIESA-N. The full InChI is InChI=1S/C16H22ClN3O2S/c1-6-7-8-11(9-18)13-19-12(17)14(23-13)20(5)15(21)22-10-16(2,3)4/h6-9,18H,10H2,1-5H3/b7-6-,11-8+,18-9+.
What are the key properties of 2,2-dimethylpropyl N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N-methylcarbamate?
2,2-dimethylpropyl N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N-methylcarbamate has a molecular weight of 355.89 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N-methylcarbamate is sourced from PubChem (CID 126635292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).