[4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[5-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]phenyl]sulfamic acid

C23H20F2N4O3S3 — CID 71488422

IUPAC[4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[5-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]phenyl]sulfamic acid
SMILESO=S(=O)(O)Nc1ccc(C[C@H](Nc2ncc(-c3ccc(F)cc3F)s2)c2nc(C3CC3)cs2)cc1
InChIInChI=1S/C23H20F2N4O3S3/c24-15-5-8-17(18(25)10-15)21-11-26-23(34-21)28-19(22-27-20(12-33-22)14-3-4-14)9-13-1-6-16(7-2-13)29-35(30,31)32/h1-2,5-8,10-12,14,19,29H,3-4,9H2,(H,26,28)(H,30,31,32)/t19-/m0/s1
InChIKeyXMOPZKWNEIUEPO-IBGZPJMESA-N
MW534.64 g/mol
LogP6.03
Rot. Bonds9

About [4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[5-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]phenyl]sulfamic acid

[4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[5-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]phenyl]sulfamic acid (PubChem CID 71488422) has the molecular formula C23H20F2N4O3S3 and a molecular weight of 534.64 g/mol. Its IUPAC name is [4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[5-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[5-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]phenyl]sulfamic acid
PubChem CID71488422
Molecular FormulaC23H20F2N4O3S3
Molecular Weight534.64 g/mol
Exact Mass534.07
IUPAC Name[4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[5-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]phenyl]sulfamic acid
SMILESO=S(=O)(O)Nc1ccc(C[C@H](Nc2ncc(-c3ccc(F)cc3F)s2)c2nc(C3CC3)cs2)cc1
InChIInChI=1S/C23H20F2N4O3S3/c24-15-5-8-17(18(25)10-15)21-11-26-23(34-21)28-19(22-27-20(12-33-22)14-3-4-14)9-13-1-6-16(7-2-13)29-35(30,31)32/h1-2,5-8,10-12,14,19,29H,3-4,9H2,(H,26,28)(H,30,31,32)/t19-/m0/s1
InChIKeyXMOPZKWNEIUEPO-IBGZPJMESA-N
XLogP6.03
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[5-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]phenyl]sulfamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[5-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[5-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]phenyl]sulfamic acid (CID 71488422) is [4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[5-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[5-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[5-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]phenyl]sulfamic acid is O=S(=O)(O)Nc1ccc(C[C@H](Nc2ncc(-c3ccc(F)cc3F)s2)c2nc(C3CC3)cs2)cc1.
What is the InChIKey of [4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[5-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]phenyl]sulfamic acid?
The InChIKey is XMOPZKWNEIUEPO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20F2N4O3S3/c24-15-5-8-17(18(25)10-15)21-11-26-23(34-21)28-19(22-27-20(12-33-22)14-3-4-14)9-13-1-6-16(7-2-13)29-35(30,31)32/h1-2,5-8,10-12,14,19,29H,3-4,9H2,(H,26,28)(H,30,31,32)/t19-/m0/s1.
What are the key properties of [4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[5-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[5-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]phenyl]sulfamic acid has a molecular weight of 534.64 g/mol, XLogP of 6.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[5-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 71488422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).