ethyl (2Z)-2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylimino]-3,4-dimethyl-1,3-thiazole-5-carboxylate

C18H16ClN3O3S3 — CID 6262932

IUPACethyl (2Z)-2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylimino]-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N\C(=S)NC(=O)c2sc3ccccc3c2Cl)n(C)c1C
InChIInChI=1S/C18H16ClN3O3S3/c1-4-25-16(24)13-9(2)22(3)18(28-13)21-17(26)20-15(23)14-12(19)10-7-5-6-8-11(10)27-14/h5-8H,4H2,1-3H3,(H,20,23,26)/b21-18-
InChIKeyJGKNZUOIESQWHH-UZYVYHOESA-N
MW454.00 g/mol
LogP4.06
Rot. Bonds3

About ethyl (2Z)-2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylimino]-3,4-dimethyl-1,3-thiazole-5-carboxylate

ethyl (2Z)-2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylimino]-3,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 6262932) has the molecular formula C18H16ClN3O3S3 and a molecular weight of 454.00 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylimino]-3,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylimino]-3,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID6262932
Molecular FormulaC18H16ClN3O3S3
Molecular Weight454.00 g/mol
Exact Mass453.00
IUPAC Nameethyl (2Z)-2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylimino]-3,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1s/c(=N\C(=S)NC(=O)c2sc3ccccc3c2Cl)n(C)c1C
InChIInChI=1S/C18H16ClN3O3S3/c1-4-25-16(24)13-9(2)22(3)18(28-13)21-17(26)20-15(23)14-12(19)10-7-5-6-8-11(10)27-14/h5-8H,4H2,1-3H3,(H,20,23,26)/b21-18-
InChIKeyJGKNZUOIESQWHH-UZYVYHOESA-N
XLogP4.06
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(3,6-dimethyl-1,3-benzothiazol-2-ylidene)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 23875932
ethyl (2E)-3,4-dimethyl-2-[(2-oxochromene-3-carbonyl)carbamothioylimino]-1,3-thiazole-5-carboxylate
CID 16798566
O-propyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
CID 2227579
3-chloro-N-ethoxy-1-benzothiophene-2-carboxamide
CID 18169005
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 5122885
O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
CID 780000
ethyl 2-acetylimino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 5057306
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685326
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
ethyl 3,4-dimethyl-2-(4-methylbenzoyl)imino-1,3-thiazole-5-carboxylate
CID 3656042

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylimino]-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl (2Z)-2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylimino]-3,4-dimethyl-1,3-thiazole-5-carboxylate (CID 6262932) is ethyl (2Z)-2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylimino]-3,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl (2Z)-2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylimino]-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl (2Z)-2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylimino]-3,4-dimethyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1s/c(=N\C(=S)NC(=O)c2sc3ccccc3c2Cl)n(C)c1C.
What is the InChIKey of ethyl (2Z)-2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylimino]-3,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is JGKNZUOIESQWHH-UZYVYHOESA-N. The full InChI is InChI=1S/C18H16ClN3O3S3/c1-4-25-16(24)13-9(2)22(3)18(28-13)21-17(26)20-15(23)14-12(19)10-7-5-6-8-11(10)27-14/h5-8H,4H2,1-3H3,(H,20,23,26)/b21-18-.
What are the key properties of ethyl (2Z)-2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylimino]-3,4-dimethyl-1,3-thiazole-5-carboxylate?
ethyl (2Z)-2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylimino]-3,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 454.00 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylimino]-3,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6262932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).