3-[[[6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide

C19H18N6O2S3 — CID 67324621

IUPAC3-[[[6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(N)(=O)=O)cc1CNc1cc(Nc2ccc3ncsc3c2)ncn1
InChIInChI=1S/C19H18N6O2S3/c1-28-16-5-3-14(30(20,26)27)6-12(16)9-21-18-8-19(23-10-22-18)25-13-2-4-15-17(7-13)29-11-24-15/h2-8,10-11H,9H2,1H3,(H2,20,26,27)(H2,21,22,23,25)
InChIKeyHBHFPCLSWYMJQB-UHFFFAOYSA-N
MW458.59 g/mol
LogP3.81
Rot. Bonds7

About 3-[[[6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide

3-[[[6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide (PubChem CID 67324621) has the molecular formula C19H18N6O2S3 and a molecular weight of 458.59 g/mol. Its IUPAC name is 3-[[[6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[[6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide
PubChem CID67324621
Molecular FormulaC19H18N6O2S3
Molecular Weight458.59 g/mol
Exact Mass458.07
IUPAC Name3-[[[6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(N)(=O)=O)cc1CNc1cc(Nc2ccc3ncsc3c2)ncn1
InChIInChI=1S/C19H18N6O2S3/c1-28-16-5-3-14(30(20,26)27)6-12(16)9-21-18-8-19(23-10-22-18)25-13-2-4-15-17(7-13)29-11-24-15/h2-8,10-11H,9H2,1H3,(H2,20,26,27)(H2,21,22,23,25)
InChIKeyHBHFPCLSWYMJQB-UHFFFAOYSA-N
XLogP3.81
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[[6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of 3-[[[6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide (CID 67324621) is 3-[[[6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for 3-[[[6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for 3-[[[6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide is CSc1ccc(S(N)(=O)=O)cc1CNc1cc(Nc2ccc3ncsc3c2)ncn1.
What is the InChIKey of 3-[[[6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide?
The InChIKey is HBHFPCLSWYMJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S3/c1-28-16-5-3-14(30(20,26)27)6-12(16)9-21-18-8-19(23-10-22-18)25-13-2-4-15-17(7-13)29-11-24-15/h2-8,10-11H,9H2,1H3,(H2,20,26,27)(H2,21,22,23,25).
What are the key properties of 3-[[[6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide?
3-[[[6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide has a molecular weight of 458.59 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]methyl]-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 67324621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).