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

C24H27Cl2N5O5S — CID 151783095

IUPACmethyl 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
SMILESCOC(=O)c1cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)c2nc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)sc2c1
InChIInChI=1S/C24H27Cl2N5O5S/c1-11-16(25)17(26)19(27-11)20(32)30-22-29-18-14(8-12(21(33)35-5)9-15(18)37-22)31-7-6-13(10-31)28-23(34)36-24(2,3)4/h8-9,13,27H,6-7,10H2,1-5H3,(H,28,34)(H,29,30,32)/t13-/m0/s1
InChIKeyRVAOPRURCZJNTG-ZDUSSCGKSA-N
MW568.48 g/mol
LogP5.38
Rot. Bonds5

About 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

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 (PubChem CID 151783095) has the molecular formula C24H27Cl2N5O5S and a molecular weight of 568.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID151783095
Molecular FormulaC24H27Cl2N5O5S
Molecular Weight568.48 g/mol
Exact Mass567.11
IUPAC Namemethyl 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
SMILESCOC(=O)c1cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)c2nc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)sc2c1
InChIInChI=1S/C24H27Cl2N5O5S/c1-11-16(25)17(26)19(27-11)20(32)30-22-29-18-14(8-12(21(33)35-5)9-15(18)37-22)31-7-6-13(10-31)28-23(34)36-24(2,3)4/h8-9,13,27H,6-7,10H2,1-5H3,(H,28,34)(H,29,30,32)/t13-/m0/s1
InChIKeyRVAOPRURCZJNTG-ZDUSSCGKSA-N
XLogP5.38
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.48
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

methyl 4-(3-aminopyrrolidin-1-yl)-2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 156579343
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
tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate
CID 164530095
lithium 6-[(1S,5R)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate
CID 44625937
methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate
CID 164529974
tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380878
tert-butyl N-[(3S)-1-(2-chloro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 71634263
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
methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]thiophene-2-carboxylate
CID 68580137
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid
CID 146361460
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)c2nc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)sc2c1.
What is the InChIKey of 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?
The InChIKey is RVAOPRURCZJNTG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H27Cl2N5O5S/c1-11-16(25)17(26)19(27-11)20(32)30-22-29-18-14(8-12(21(33)35-5)9-15(18)37-22)31-7-6-13(10-31)28-23(34)36-24(2,3)4/h8-9,13,27H,6-7,10H2,1-5H3,(H,28,34)(H,29,30,32)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 568.48 g/mol, XLogP of 5.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151783095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).