methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate

C19H16ClF2N3O4S — CID 156773682

IUPACmethyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(F)c(-c2ccc(F)c3sc(NC(=O)OC(C)(C)C)nc23)nc1Cl
InChIInChI=1S/C19H16ClF2N3O4S/c1-19(2,3)29-18(27)25-17-24-13-8(5-6-10(21)14(13)30-17)12-11(22)7-9(15(20)23-12)16(26)28-4/h5-7H,1-4H3,(H,24,25,27)
InChIKeyOCRNPKBNRXJRKO-UHFFFAOYSA-N
MW455.87 g/mol
LogP5.42
Rot. Bonds3

About methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate

methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate (PubChem CID 156773682) has the molecular formula C19H16ClF2N3O4S and a molecular weight of 455.87 g/mol. Its IUPAC name is methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate
PubChem CID156773682
Molecular FormulaC19H16ClF2N3O4S
Molecular Weight455.87 g/mol
Exact Mass455.05
IUPAC Namemethyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(F)c(-c2ccc(F)c3sc(NC(=O)OC(C)(C)C)nc23)nc1Cl
InChIInChI=1S/C19H16ClF2N3O4S/c1-19(2,3)29-18(27)25-17-24-13-8(5-6-10(21)14(13)30-17)12-11(22)7-9(15(20)23-12)16(26)28-4/h5-7H,1-4H3,(H,24,25,27)
InChIKeyOCRNPKBNRXJRKO-UHFFFAOYSA-N
XLogP5.42
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.87
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-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

tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate
CID 172868672
4-[6,8-dichloro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylic acid
CID 146472927
tert-butyl N-[7-(4-chlorophenyl)-4-oxo-5H-[1,3]thiazolo[4,5-d]pyridazin-2-yl]carbamate
CID 168887179
tert-butyl N-[4-[1,7-dichloro-4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-6-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate
CID 164879103
methyl 2-chloro-5-fluoro-6-(3-fluoro-4-methylphenyl)pyridine-3-carboxylate
CID 59585041
ethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate
CID 143810433
tert-butyl 7-chloro-9-fluoro-8-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 163361622
tert-butyl N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)carbamate
CID 45117835
[7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid
CID 170991937
tert-butyl N-[4-chloro-5-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate
CID 139512334
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
tert-butyl (2R)-4-[6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]-2-methylpiperazine-1-carboxylate
CID 157023123

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate (CID 156773682) is methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate is COC(=O)c1cc(F)c(-c2ccc(F)c3sc(NC(=O)OC(C)(C)C)nc23)nc1Cl.
What is the InChIKey of methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate?
The InChIKey is OCRNPKBNRXJRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3O4S/c1-19(2,3)29-18(27)25-17-24-13-8(5-6-10(21)14(13)30-17)12-11(22)7-9(15(20)23-12)16(26)28-4/h5-7H,1-4H3,(H,24,25,27).
What are the key properties of methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate?
methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate has a molecular weight of 455.87 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 156773682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).