methyl N-[4-amino-5-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamate

C19H14ClN5O3S3 — CID 21358078

IUPACmethyl N-[4-amino-5-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc(N)c(-c2nc(-c3cccc(NC(=O)c4ccc(Cl)s4)c3)cs2)s1
InChIInChI=1S/C19H14ClN5O3S3/c1-28-19(27)25-18-24-15(21)14(31-18)17-23-11(8-29-17)9-3-2-4-10(7-9)22-16(26)12-5-6-13(20)30-12/h2-8H,21H2,1H3,(H,22,26)(H,24,25,27)
InChIKeyUKTHBBIWEHHSKX-UHFFFAOYSA-N
MW492.01 g/mol
LogP5.66
Rot. Bonds5

About methyl N-[4-amino-5-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamate

methyl N-[4-amino-5-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 21358078) has the molecular formula C19H14ClN5O3S3 and a molecular weight of 492.01 g/mol. Its IUPAC name is methyl N-[4-amino-5-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-amino-5-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamate
PubChem CID21358078
Molecular FormulaC19H14ClN5O3S3
Molecular Weight492.01 g/mol
Exact Mass490.99
IUPAC Namemethyl N-[4-amino-5-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc(N)c(-c2nc(-c3cccc(NC(=O)c4ccc(Cl)s4)c3)cs2)s1
InChIInChI=1S/C19H14ClN5O3S3/c1-28-19(27)25-18-24-15(21)14(31-18)17-23-11(8-29-17)9-3-2-4-10(7-9)22-16(26)12-5-6-13(20)30-12/h2-8H,21H2,1H3,(H,22,26)(H,24,25,27)
InChIKeyUKTHBBIWEHHSKX-UHFFFAOYSA-N
XLogP5.66
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.01
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 21358390
N-[3-[2-[4-amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 21358305
N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 21358385
N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-oxo-3-phenylpropanamide
CID 21358363
N-[3-[2-(2,4-diamino-1,3-thiazol-5-yl)-1,3-thiazol-4-yl]phenyl]benzamide
CID 22993961
N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanamide
CID 21358360
methyl 4-[[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamoyl]benzoate
CID 21358073
N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-methyl-2-oxopentanamide
CID 21358377
N-[3-[2-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 22994130
N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-6-oxopyran-3-carboxamide
CID 21358389
N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide
CID 22993990
1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea
CID 22994071

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-amino-5-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of methyl N-[4-amino-5-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamate (CID 21358078) is methyl N-[4-amino-5-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[4-amino-5-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[4-amino-5-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1nc(N)c(-c2nc(-c3cccc(NC(=O)c4ccc(Cl)s4)c3)cs2)s1.
What is the InChIKey of methyl N-[4-amino-5-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is UKTHBBIWEHHSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O3S3/c1-28-19(27)25-18-24-15(21)14(31-18)17-23-11(8-29-17)9-3-2-4-10(7-9)22-16(26)12-5-6-13(20)30-12/h2-8H,21H2,1H3,(H,22,26)(H,24,25,27).
What are the key properties of methyl N-[4-amino-5-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamate?
methyl N-[4-amino-5-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 492.01 g/mol, XLogP of 5.66, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-amino-5-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 21358078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).