ethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate

C19H17N3O5S2 — CID 16798566

IUPACethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=S)NC(=O)c2cc3ccccc3oc2=O)n(C)c1C
InChIInChI=1S/C19H17N3O5S2/c1-4-26-17(25)14-10(2)22(3)19(29-14)21-18(28)20-15(23)12-9-11-7-5-6-8-13(11)27-16(12)24/h5-9H,4H2,1-3H3,(H,20,23,28)/b21-19+
InChIKeyHBAGMDQNXXLATG-XUTLUUPISA-N
MW431.50 g/mol
LogP2.29
Rot. Bonds3

About ethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate

ethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate (PubChem CID 16798566) has the molecular formula C19H17N3O5S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is ethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate
PubChem CID16798566
Molecular FormulaC19H17N3O5S2
Molecular Weight431.50 g/mol
Exact Mass431.06
IUPAC Nameethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N/C(=S)NC(=O)c2cc3ccccc3oc2=O)n(C)c1C
InChIInChI=1S/C19H17N3O5S2/c1-4-26-17(25)14-10(2)22(3)19(29-14)21-18(28)20-15(23)12-9-11-7-5-6-8-13(11)27-16(12)24/h5-9H,4H2,1-3H3,(H,20,23,28)/b21-19+
InChIKeyHBAGMDQNXXLATG-XUTLUUPISA-N
XLogP2.29
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate 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

ethyl 2-(1-benzofuran-2-carbonylimino)-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8718097
diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 599310
ethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23767990
ethyl 3,4-dimethyl-2-(4-oxochromene-3-carbonyl)imino-1,3-thiazole-5-carboxylate
CID 3608556
ethyl 1-methyl-5-[(2-oxochromene-3-carbonyl)amino]pyrazole-4-carboxylate
CID 108738738
ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 5122885
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 1188253
N-carbamoyl-2-oxochromene-3-carboxamide
CID 849924
[(2-oxochromene-3-carbonyl)amino]thiourea
CID 14494824
ethyl 2-[(2-oxochromene-3-carbonyl)amino]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-3-carboxylate
CID 3144219
ethyl N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]carbamate
CID 8972749

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate (CID 16798566) is ethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N/C(=S)NC(=O)c2cc3ccccc3oc2=O)n(C)c1C.
What is the InChIKey of ethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate?
The InChIKey is HBAGMDQNXXLATG-XUTLUUPISA-N. The full InChI is InChI=1S/C19H17N3O5S2/c1-4-26-17(25)14-10(2)22(3)19(29-14)21-18(28)20-15(23)12-9-11-7-5-6-8-13(11)27-16(12)24/h5-9H,4H2,1-3H3,(H,20,23,28)/b21-19+.
What are the key properties of ethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate?
ethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate has a molecular weight of 431.50 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16798566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).