1-[(2S)-2-[[(2-amino-1,3-benzothiazol-4-yl)methylamino]methyl]-3-[(2S)-1-(1H-indazol-5-yl)-3-oxopropan-2-yl]-4-oxoimidazolidin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-ynylurea

C33H31Cl2N9O3S — CID 163667712

IUPAC1-[(2S)-2-[[(2-amino-1,3-benzothiazol-4-yl)methylamino]methyl]-3-[(2S)-1-(1H-indazol-5-yl)-3-oxopropan-2-yl]-4-oxoimidazolidin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-ynylurea
SMILESC#CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N([C@H](C=O)Cc2ccc3[nH]ncc3c2)[C@@H]1CNCc1cccc2sc(N)nc12
InChIInChI=1S/C33H31Cl2N9O3S/c1-2-10-42(33(47)38-14-21-6-8-25(34)26(35)13-21)43-18-30(46)44(24(19-45)12-20-7-9-27-23(11-20)16-39-41-27)29(43)17-37-15-22-4-3-5-28-31(22)40-32(36)48-28/h1,3-9,11,13,16,19,24,29,37H,10,12,14-15,17-18H2,(H2,36,40)(H,38,47)(H,39,41)/t24-,29+/m0/s1
InChIKeyIZXNVHFIGNGIAX-PWUYWRBVSA-N
MW704.64 g/mol
LogP4.19
Rot. Bonds12

About 1-[(2S)-2-[[(2-amino-1,3-benzothiazol-4-yl)methylamino]methyl]-3-[(2S)-1-(1H-indazol-5-yl)-3-oxopropan-2-yl]-4-oxoimidazolidin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-ynylurea

1-[(2S)-2-[[(2-amino-1,3-benzothiazol-4-yl)methylamino]methyl]-3-[(2S)-1-(1H-indazol-5-yl)-3-oxopropan-2-yl]-4-oxoimidazolidin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-ynylurea (PubChem CID 163667712) has the molecular formula C33H31Cl2N9O3S and a molecular weight of 704.64 g/mol. Its IUPAC name is 1-[(2S)-2-[[(2-amino-1,3-benzothiazol-4-yl)methylamino]methyl]-3-[(2S)-1-(1H-indazol-5-yl)-3-oxopropan-2-yl]-4-oxoimidazolidin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-ynylurea.

Molecular Properties

Compound Name1-[(2S)-2-[[(2-amino-1,3-benzothiazol-4-yl)methylamino]methyl]-3-[(2S)-1-(1H-indazol-5-yl)-3-oxopropan-2-yl]-4-oxoimidazolidin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-ynylurea
PubChem CID163667712
Molecular FormulaC33H31Cl2N9O3S
Molecular Weight704.64 g/mol
Exact Mass703.16
IUPAC Name1-[(2S)-2-[[(2-amino-1,3-benzothiazol-4-yl)methylamino]methyl]-3-[(2S)-1-(1H-indazol-5-yl)-3-oxopropan-2-yl]-4-oxoimidazolidin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-ynylurea
SMILESC#CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N([C@H](C=O)Cc2ccc3[nH]ncc3c2)[C@@H]1CNCc1cccc2sc(N)nc12
InChIInChI=1S/C33H31Cl2N9O3S/c1-2-10-42(33(47)38-14-21-6-8-25(34)26(35)13-21)43-18-30(46)44(24(19-45)12-20-7-9-27-23(11-20)16-39-41-27)29(43)17-37-15-22-4-3-5-28-31(22)40-32(36)48-28/h1,3-9,11,13,16,19,24,29,37H,10,12,14-15,17-18H2,(H2,36,40)(H,38,47)(H,39,41)/t24-,29+/m0/s1
InChIKeyIZXNVHFIGNGIAX-PWUYWRBVSA-N
XLogP4.19
TPSA152.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.64
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(2-amino-1,3-benzothiazol-4-yl)methylamino]methyl]-3-[(2S)-1-(1H-indazol-5-yl)-3-oxopropan-2-yl]-4-oxoimidazolidin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-ynylurea?
The IUPAC name of 1-[(2S)-2-[[(2-amino-1,3-benzothiazol-4-yl)methylamino]methyl]-3-[(2S)-1-(1H-indazol-5-yl)-3-oxopropan-2-yl]-4-oxoimidazolidin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-ynylurea (CID 163667712) is 1-[(2S)-2-[[(2-amino-1,3-benzothiazol-4-yl)methylamino]methyl]-3-[(2S)-1-(1H-indazol-5-yl)-3-oxopropan-2-yl]-4-oxoimidazolidin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-ynylurea.
What is the SMILES notation for 1-[(2S)-2-[[(2-amino-1,3-benzothiazol-4-yl)methylamino]methyl]-3-[(2S)-1-(1H-indazol-5-yl)-3-oxopropan-2-yl]-4-oxoimidazolidin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-ynylurea?
The canonical SMILES for 1-[(2S)-2-[[(2-amino-1,3-benzothiazol-4-yl)methylamino]methyl]-3-[(2S)-1-(1H-indazol-5-yl)-3-oxopropan-2-yl]-4-oxoimidazolidin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-ynylurea is C#CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N([C@H](C=O)Cc2ccc3[nH]ncc3c2)[C@@H]1CNCc1cccc2sc(N)nc12.
What is the InChIKey of 1-[(2S)-2-[[(2-amino-1,3-benzothiazol-4-yl)methylamino]methyl]-3-[(2S)-1-(1H-indazol-5-yl)-3-oxopropan-2-yl]-4-oxoimidazolidin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-ynylurea?
The InChIKey is IZXNVHFIGNGIAX-PWUYWRBVSA-N. The full InChI is InChI=1S/C33H31Cl2N9O3S/c1-2-10-42(33(47)38-14-21-6-8-25(34)26(35)13-21)43-18-30(46)44(24(19-45)12-20-7-9-27-23(11-20)16-39-41-27)29(43)17-37-15-22-4-3-5-28-31(22)40-32(36)48-28/h1,3-9,11,13,16,19,24,29,37H,10,12,14-15,17-18H2,(H2,36,40)(H,38,47)(H,39,41)/t24-,29+/m0/s1.
What are the key properties of 1-[(2S)-2-[[(2-amino-1,3-benzothiazol-4-yl)methylamino]methyl]-3-[(2S)-1-(1H-indazol-5-yl)-3-oxopropan-2-yl]-4-oxoimidazolidin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-ynylurea?
1-[(2S)-2-[[(2-amino-1,3-benzothiazol-4-yl)methylamino]methyl]-3-[(2S)-1-(1H-indazol-5-yl)-3-oxopropan-2-yl]-4-oxoimidazolidin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-ynylurea has a molecular weight of 704.64 g/mol, XLogP of 4.19, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[(2-amino-1,3-benzothiazol-4-yl)methylamino]methyl]-3-[(2S)-1-(1H-indazol-5-yl)-3-oxopropan-2-yl]-4-oxoimidazolidin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-ynylurea is sourced from PubChem (CID 163667712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).