4-(1,3-benzothiazol-2-yl)-3-N-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-1H-pyrazole-3,5-diamine

C19H15N7S3 — CID 127037320

IUPAC4-(1,3-benzothiazol-2-yl)-3-N-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-1H-pyrazole-3,5-diamine
SMILESNc1[nH]nc(Nc2ccc(SNc3nccs3)cc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C19H15N7S3/c20-16-15(18-23-13-3-1-2-4-14(13)28-18)17(25-24-16)22-11-5-7-12(8-6-11)29-26-19-21-9-10-27-19/h1-10H,(H,21,26)(H4,20,22,24,25)
InChIKeyUKAMIEAFDOKWOO-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.59
Rot. Bonds6

About 4-(1,3-benzothiazol-2-yl)-3-N-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-1H-pyrazole-3,5-diamine

4-(1,3-benzothiazol-2-yl)-3-N-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-1H-pyrazole-3,5-diamine (PubChem CID 127037320) has the molecular formula C19H15N7S3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-3-N-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-3-N-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-1H-pyrazole-3,5-diamine
PubChem CID127037320
Molecular FormulaC19H15N7S3
Molecular Weight437.58 g/mol
Exact Mass437.06
IUPAC Name4-(1,3-benzothiazol-2-yl)-3-N-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-1H-pyrazole-3,5-diamine
SMILESNc1[nH]nc(Nc2ccc(SNc3nccs3)cc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C19H15N7S3/c20-16-15(18-23-13-3-1-2-4-14(13)28-18)17(25-24-16)22-11-5-7-12(8-6-11)29-26-19-21-9-10-27-19/h1-10H,(H,21,26)(H4,20,22,24,25)
InChIKeyUKAMIEAFDOKWOO-UHFFFAOYSA-N
XLogP5.59
TPSA104.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-N-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-1H-pyrazole-3,5-diamine?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-N-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-1H-pyrazole-3,5-diamine (CID 127037320) is 4-(1,3-benzothiazol-2-yl)-3-N-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-3-N-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-1H-pyrazole-3,5-diamine?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-3-N-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-1H-pyrazole-3,5-diamine is Nc1[nH]nc(Nc2ccc(SNc3nccs3)cc2)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-3-N-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-1H-pyrazole-3,5-diamine?
The InChIKey is UKAMIEAFDOKWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7S3/c20-16-15(18-23-13-3-1-2-4-14(13)28-18)17(25-24-16)22-11-5-7-12(8-6-11)29-26-19-21-9-10-27-19/h1-10H,(H,21,26)(H4,20,22,24,25).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-3-N-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-1H-pyrazole-3,5-diamine?
4-(1,3-benzothiazol-2-yl)-3-N-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-1H-pyrazole-3,5-diamine has a molecular weight of 437.58 g/mol, XLogP of 5.59, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-3-N-[4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 127037320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).