propan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate

C20H14Cl2N2O3S2 — CID 17128279

IUPACpropan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCC(C)OC(=O)c1ccc2nc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)sc2c1
InChIInChI=1S/C20H14Cl2N2O3S2/c1-9(2)27-19(26)10-3-6-13-15(7-10)29-20(23-13)24-18(25)17-16(22)12-5-4-11(21)8-14(12)28-17/h3-9H,1-2H3,(H,23,24,25)
InChIKeyASVVWQXXVZLJBZ-UHFFFAOYSA-N
MW465.38 g/mol
LogP6.64
Rot. Bonds4

About propan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate

propan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 17128279) has the molecular formula C20H14Cl2N2O3S2 and a molecular weight of 465.38 g/mol. Its IUPAC name is propan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID17128279
Molecular FormulaC20H14Cl2N2O3S2
Molecular Weight465.38 g/mol
Exact Mass463.98
IUPAC Namepropan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCC(C)OC(=O)c1ccc2nc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)sc2c1
InChIInChI=1S/C20H14Cl2N2O3S2/c1-9(2)27-19(26)10-3-6-13-15(7-10)29-20(23-13)24-18(25)17-16(22)12-5-4-11(21)8-14(12)28-17/h3-9H,1-2H3,(H,23,24,25)
InChIKeyASVVWQXXVZLJBZ-UHFFFAOYSA-N
XLogP6.64
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.38
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 15103757
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3378109
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128384
4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 155569657
propan-2-yl 2-[(3,5-dibromo-2-methoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128254
3,6-dichloro-N-[4-(methylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 9091464
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 17128406
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
3,5-diamino-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 61091396
3,6-dichloro-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3129384

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of propan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate (CID 17128279) is propan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for propan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate is CC(C)OC(=O)c1ccc2nc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)sc2c1.
What is the InChIKey of propan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is ASVVWQXXVZLJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O3S2/c1-9(2)27-19(26)10-3-6-13-15(7-10)29-20(23-13)24-18(25)17-16(22)12-5-4-11(21)8-14(12)28-17/h3-9H,1-2H3,(H,23,24,25).
What are the key properties of propan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
propan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 465.38 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17128279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).