methyl 4-(3-aminopyrrolidin-1-yl)-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate

C19H19Cl2N5O3S — CID 156579343

IUPACmethyl 4-(3-aminopyrrolidin-1-yl)-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC(N)C2)c2nc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)sc2c1
InChIInChI=1S/C19H19Cl2N5O3S/c1-8-13(20)14(21)16(23-8)17(27)25-19-24-15-11(26-4-3-10(22)7-26)5-9(18(28)29-2)6-12(15)30-19/h5-6,10,23H,3-4,7,22H2,1-2H3,(H,24,25,27)
InChIKeySYKAUUXRLFSDED-UHFFFAOYSA-N
MW468.37 g/mol
LogP3.82
Rot. Bonds4

About methyl 4-(3-aminopyrrolidin-1-yl)-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate

methyl 4-(3-aminopyrrolidin-1-yl)-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 156579343) has the molecular formula C19H19Cl2N5O3S and a molecular weight of 468.37 g/mol. Its IUPAC name is methyl 4-(3-aminopyrrolidin-1-yl)-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-aminopyrrolidin-1-yl)-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID156579343
Molecular FormulaC19H19Cl2N5O3S
Molecular Weight468.37 g/mol
Exact Mass467.06
IUPAC Namemethyl 4-(3-aminopyrrolidin-1-yl)-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC(N)C2)c2nc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)sc2c1
InChIInChI=1S/C19H19Cl2N5O3S/c1-8-13(20)14(21)16(23-8)17(27)25-19-24-15-11(26-4-3-10(22)7-26)5-9(18(28)29-2)6-12(15)30-19/h5-6,10,23H,3-4,7,22H2,1-2H3,(H,24,25,27)
InChIKeySYKAUUXRLFSDED-UHFFFAOYSA-N
XLogP3.82
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 151783095
2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,3-benzothiazole-6-carboxylic acid
CID 171344415
2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzothiazole-6-carboxylic acid
CID 171342199
N-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 172854133
methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate
CID 164529974
N-[2-(4-aminopiperidin-1-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 164529901
N-[2-[(3S)-3-aminopiperidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 164530039
N-[2-[(3S)-3-aminopiperidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 172752665
methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]thiophene-2-carboxylate
CID 68580137
methyl 4-[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-5-methoxycarbonyl-1,3-thiazol-4-yl]-2-(methylamino)-1,3-thiazole-5-carboxylate
CID 87521714
methyl 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 25222817
2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid
CID 164530097

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminopyrrolidin-1-yl)-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 4-(3-aminopyrrolidin-1-yl)-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate (CID 156579343) is methyl 4-(3-aminopyrrolidin-1-yl)-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 4-(3-aminopyrrolidin-1-yl)-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 4-(3-aminopyrrolidin-1-yl)-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1cc(N2CCC(N)C2)c2nc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)sc2c1.
What is the InChIKey of methyl 4-(3-aminopyrrolidin-1-yl)-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is SYKAUUXRLFSDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5O3S/c1-8-13(20)14(21)16(23-8)17(27)25-19-24-15-11(26-4-3-10(22)7-26)5-9(18(28)29-2)6-12(15)30-19/h5-6,10,23H,3-4,7,22H2,1-2H3,(H,24,25,27).
What are the key properties of methyl 4-(3-aminopyrrolidin-1-yl)-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
methyl 4-(3-aminopyrrolidin-1-yl)-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 468.37 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminopyrrolidin-1-yl)-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 156579343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).