1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea

C31H31Cl2N7O3S — CID 118929628

IUPAC1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea
SMILESC=CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccc3sc(N)nc23)C(=O)[C@H](c2ccccc2)NC(=O)C1
InChIInChI=1S/C31H31Cl2N7O3S/c1-2-13-40(31(43)35-17-20-11-12-23(32)24(33)16-20)39-15-14-38(18-22-9-6-10-25-27(22)37-30(34)44-25)29(42)28(36-26(41)19-39)21-7-4-3-5-8-21/h2-12,16,28H,1,13-15,17-19H2,(H2,34,37)(H,35,43)(H,36,41)/t28-/m0/s1
InChIKeyQDURAXMMNPCKGC-NDEPHWFRSA-N
MW652.61 g/mol
LogP5.00
Rot. Bonds8

About 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea

1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea (PubChem CID 118929628) has the molecular formula C31H31Cl2N7O3S and a molecular weight of 652.61 g/mol. Its IUPAC name is 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea
PubChem CID118929628
Molecular FormulaC31H31Cl2N7O3S
Molecular Weight652.61 g/mol
Exact Mass651.16
IUPAC Name1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea
SMILESC=CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccc3sc(N)nc23)C(=O)[C@H](c2ccccc2)NC(=O)C1
InChIInChI=1S/C31H31Cl2N7O3S/c1-2-13-40(31(43)35-17-20-11-12-23(32)24(33)16-20)39-15-14-38(18-22-9-6-10-25-27(22)37-30(34)44-25)29(42)28(36-26(41)19-39)21-7-4-3-5-8-21/h2-12,16,28H,1,13-15,17-19H2,(H2,34,37)(H,35,43)(H,36,41)/t28-/m0/s1
InChIKeyQDURAXMMNPCKGC-NDEPHWFRSA-N
XLogP5.00
TPSA123.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.61
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea?
The IUPAC name of 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea (CID 118929628) is 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea.
What is the SMILES notation for 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea?
The canonical SMILES for 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea is C=CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccc3sc(N)nc23)C(=O)[C@H](c2ccccc2)NC(=O)C1.
What is the InChIKey of 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea?
The InChIKey is QDURAXMMNPCKGC-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H31Cl2N7O3S/c1-2-13-40(31(43)35-17-20-11-12-23(32)24(33)16-20)39-15-14-38(18-22-9-6-10-25-27(22)37-30(34)44-25)29(42)28(36-26(41)19-39)21-7-4-3-5-8-21/h2-12,16,28H,1,13-15,17-19H2,(H2,34,37)(H,35,43)(H,36,41)/t28-/m0/s1.
What are the key properties of 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea?
1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea has a molecular weight of 652.61 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-1,4,7-triazonan-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea is sourced from PubChem (CID 118929628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).