ethyl N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]carbamate

C16H22N4O2S — CID 9211812

IUPACethyl N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]carbamate
SMILESCCOC(=O)N/N=C(/C)c1ccc(NC2=NC[C@H](CC)S2)cc1
InChIInChI=1S/C16H22N4O2S/c1-4-14-10-17-15(23-14)18-13-8-6-12(7-9-13)11(3)19-20-16(21)22-5-2/h6-9,14H,4-5,10H2,1-3H3,(H,17,18)(H,20,21)/b19-11-/t14-/m0/s1
InChIKeyUSWYOEATJMQLIQ-KVMVOAJRSA-N
MW334.45 g/mol
LogP3.45
Rot. Bonds5

About ethyl N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]carbamate

ethyl N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]carbamate (PubChem CID 9211812) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is ethyl N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]carbamate
PubChem CID9211812
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Nameethyl N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]carbamate
SMILESCCOC(=O)N/N=C(/C)c1ccc(NC2=NC[C@H](CC)S2)cc1
InChIInChI=1S/C16H22N4O2S/c1-4-14-10-17-15(23-14)18-13-8-6-12(7-9-13)11(3)19-20-16(21)22-5-2/h6-9,14H,4-5,10H2,1-3H3,(H,17,18)(H,20,21)/b19-11-/t14-/m0/s1
InChIKeyUSWYOEATJMQLIQ-KVMVOAJRSA-N
XLogP3.45
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-4-fluorobenzamide
CID 9194768
4-[(2Z)-2-[1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylidene]hydrazinyl]benzoic acid
CID 9194583
1-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-methylthiourea
CID 9212018
N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 9215333
N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-hydroxybenzamide
CID 9234504
N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9231822
ethyl N-[(Z)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethylideneamino]carbamate
CID 9076079
ethyl N-[1-(4-hydroxyphenyl)ethylideneamino]carbamate
CID 2739255
ethyl N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]carbamate
CID 6015437
ethyl N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]carbamate
CID 9075932
ethyl N-[(Z)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]carbamate
CID 27876680
ethyl N-[(Z)-1-[4-[(2-methylpyrazole-3-carbonyl)amino]phenyl]ethylideneamino]carbamate
CID 6114072

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]carbamate?
The IUPAC name of ethyl N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]carbamate (CID 9211812) is ethyl N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]carbamate?
The canonical SMILES for ethyl N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]carbamate is CCOC(=O)N/N=C(/C)c1ccc(NC2=NC[C@H](CC)S2)cc1.
What is the InChIKey of ethyl N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]carbamate?
The InChIKey is USWYOEATJMQLIQ-KVMVOAJRSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-4-14-10-17-15(23-14)18-13-8-6-12(7-9-13)11(3)19-20-16(21)22-5-2/h6-9,14H,4-5,10H2,1-3H3,(H,17,18)(H,20,21)/b19-11-/t14-/m0/s1.
What are the key properties of ethyl N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]carbamate?
ethyl N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]carbamate has a molecular weight of 334.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]carbamate is sourced from PubChem (CID 9211812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).