tert-butyl N-[(E)-[4-chloro-2-(2-methoxyanilino)-1,3-thiazol-5-yl]methylideneamino]carbamate

C16H19ClN4O3S — CID 135795523

IUPACtert-butyl N-[(E)-[4-chloro-2-(2-methoxyanilino)-1,3-thiazol-5-yl]methylideneamino]carbamate
SMILESCOc1ccccc1Nc1nc(Cl)c(/C=N/NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C16H19ClN4O3S/c1-16(2,3)24-15(22)21-18-9-12-13(17)20-14(25-12)19-10-7-5-6-8-11(10)23-4/h5-9H,1-4H3,(H,19,20)(H,21,22)/b18-9+
InChIKeyFKKAEZJFASUEIU-GIJQJNRQSA-N
MW382.87 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl N-[(E)-[4-chloro-2-(2-methoxyanilino)-1,3-thiazol-5-yl]methylideneamino]carbamate

tert-butyl N-[(E)-[4-chloro-2-(2-methoxyanilino)-1,3-thiazol-5-yl]methylideneamino]carbamate (PubChem CID 135795523) has the molecular formula C16H19ClN4O3S and a molecular weight of 382.87 g/mol. Its IUPAC name is tert-butyl N-[(E)-[4-chloro-2-(2-methoxyanilino)-1,3-thiazol-5-yl]methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-[4-chloro-2-(2-methoxyanilino)-1,3-thiazol-5-yl]methylideneamino]carbamate
PubChem CID135795523
Molecular FormulaC16H19ClN4O3S
Molecular Weight382.87 g/mol
Exact Mass382.09
IUPAC Nametert-butyl N-[(E)-[4-chloro-2-(2-methoxyanilino)-1,3-thiazol-5-yl]methylideneamino]carbamate
SMILESCOc1ccccc1Nc1nc(Cl)c(/C=N/NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C16H19ClN4O3S/c1-16(2,3)24-15(22)21-18-9-12-13(17)20-14(25-12)19-10-7-5-6-8-11(10)23-4/h5-9H,1-4H3,(H,19,20)(H,21,22)/b18-9+
InChIKeyFKKAEZJFASUEIU-GIJQJNRQSA-N
XLogP4.41
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 54.41
H-Bond Donors ≤ 52
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-[(E)-[4-chloro-2-(2-methoxyanilino)-1,3-thiazol-5-yl]methylideneamino]-3-hydroxybenzamide
CID 135795602
N-[(E)-[4-chloro-2-(2-methoxyanilino)-1,3-thiazol-5-yl]methylideneamino]-4-ethylbenzamide
CID 135795600
4-chloro-N-(2-methoxyphenyl)-5-[(E)-(pyridin-2-ylhydrazinylidene)methyl]-1,3-thiazol-2-amine
CID 135795531
N-[(E)-[4-chloro-2-(2-methylanilino)-1,3-thiazol-5-yl]methylideneamino]furan-2-carboxamide
CID 135795534
2-anilino-N-[(E)-[4-chloro-2-(4-methylanilino)-1,3-thiazol-5-yl]methylideneamino]acetamide
CID 135730941
tert-butyl N-[6-(2-methoxyanilino)-3-pyridinyl]carbamate
CID 113019334
N-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-2-hydroxybenzamide
CID 135730529
tert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate
CID 16731403
N-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-2-(2-cyanophenoxy)acetamide
CID 135763398
tert-butyl 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7857462
N-[(Z)-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 9217513
tert-butyl N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]carbamate
CID 9074914

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-[4-chloro-2-(2-methoxyanilino)-1,3-thiazol-5-yl]methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-[4-chloro-2-(2-methoxyanilino)-1,3-thiazol-5-yl]methylideneamino]carbamate (CID 135795523) is tert-butyl N-[(E)-[4-chloro-2-(2-methoxyanilino)-1,3-thiazol-5-yl]methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-[4-chloro-2-(2-methoxyanilino)-1,3-thiazol-5-yl]methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-[4-chloro-2-(2-methoxyanilino)-1,3-thiazol-5-yl]methylideneamino]carbamate is COc1ccccc1Nc1nc(Cl)c(/C=N/NC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[(E)-[4-chloro-2-(2-methoxyanilino)-1,3-thiazol-5-yl]methylideneamino]carbamate?
The InChIKey is FKKAEZJFASUEIU-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H19ClN4O3S/c1-16(2,3)24-15(22)21-18-9-12-13(17)20-14(25-12)19-10-7-5-6-8-11(10)23-4/h5-9H,1-4H3,(H,19,20)(H,21,22)/b18-9+.
What are the key properties of tert-butyl N-[(E)-[4-chloro-2-(2-methoxyanilino)-1,3-thiazol-5-yl]methylideneamino]carbamate?
tert-butyl N-[(E)-[4-chloro-2-(2-methoxyanilino)-1,3-thiazol-5-yl]methylideneamino]carbamate has a molecular weight of 382.87 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-[4-chloro-2-(2-methoxyanilino)-1,3-thiazol-5-yl]methylideneamino]carbamate is sourced from PubChem (CID 135795523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).