ethyl 2-[2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate

C18H21N3O6S2 — CID 2314297

IUPACethyl 2-[2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C18H21N3O6S2/c1-5-27-14(22)8-11-9-29-18(19-11)21-17(28)20-16(23)10-6-12(24-2)15(26-4)13(7-10)25-3/h6-7,9H,5,8H2,1-4H3,(H2,19,20,21,23,28)
InChIKeyNJVBVUUOAKXJQU-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.40
Rot. Bonds8

About ethyl 2-[2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 2314297) has the molecular formula C18H21N3O6S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is ethyl 2-[2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
PubChem CID2314297
Molecular FormulaC18H21N3O6S2
Molecular Weight439.52 g/mol
Exact Mass439.09
IUPAC Nameethyl 2-[2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C18H21N3O6S2/c1-5-27-14(22)8-11-9-29-18(19-11)21-17(28)20-16(23)10-6-12(24-2)15(26-4)13(7-10)25-3/h6-7,9H,5,8H2,1-4H3,(H2,19,20,21,23,28)
InChIKeyNJVBVUUOAKXJQU-UHFFFAOYSA-N
XLogP2.40
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
CID 18822966
ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate
CID 16637409
ethyl 2-[2-[(2-phenoxyacetyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
CID 23762134
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119672760
ethyl 2-[2-[(1-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 19474564
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 17424042
ethyl 2-[2-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 28913234
ethyl 2-[2-(cyclopentanecarbonylamino)-1,3-thiazol-4-yl]acetate
CID 43405484
ethyl 2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 129010827
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
ethyl 2-[2-(prop-2-enoylamino)-1,3-thiazol-4-yl]acetate
CID 43622982

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate (CID 2314297) is ethyl 2-[2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)n1.
What is the InChIKey of ethyl 2-[2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is NJVBVUUOAKXJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S2/c1-5-27-14(22)8-11-9-29-18(19-11)21-17(28)20-16(23)10-6-12(24-2)15(26-4)13(7-10)25-3/h6-7,9H,5,8H2,1-4H3,(H2,19,20,21,23,28).
What are the key properties of ethyl 2-[2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 439.52 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2314297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).