6-[[6-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one

C20H15N5O3S2 — CID 73442307

IUPAC6-[[6-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESCc1ccc(S(=O)(=O)c2cc3c(Nc4ccc5[nH]c(=O)sc5c4)ncnc3[nH]2)cc1
InChIInChI=1S/C20H15N5O3S2/c1-11-2-5-13(6-3-11)30(27,28)17-9-14-18(21-10-22-19(14)25-17)23-12-4-7-15-16(8-12)29-20(26)24-15/h2-10H,1H3,(H,24,26)(H2,21,22,23,25)
InChIKeySDIRMANGCFUCSP-UHFFFAOYSA-N
MW437.51 g/mol
LogP3.75
Rot. Bonds4

About 6-[[6-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one

6-[[6-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (PubChem CID 73442307) has the molecular formula C20H15N5O3S2 and a molecular weight of 437.51 g/mol. Its IUPAC name is 6-[[6-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[[6-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
PubChem CID73442307
Molecular FormulaC20H15N5O3S2
Molecular Weight437.51 g/mol
Exact Mass437.06
IUPAC Name6-[[6-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESCc1ccc(S(=O)(=O)c2cc3c(Nc4ccc5[nH]c(=O)sc5c4)ncnc3[nH]2)cc1
InChIInChI=1S/C20H15N5O3S2/c1-11-2-5-13(6-3-11)30(27,28)17-9-14-18(21-10-22-19(14)25-17)23-12-4-7-15-16(8-12)29-20(26)24-15/h2-10H,1H3,(H,24,26)(H2,21,22,23,25)
InChIKeySDIRMANGCFUCSP-UHFFFAOYSA-N
XLogP3.75
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[[6-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one (CID 73442307) is 6-[[6-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[[6-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[[6-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is Cc1ccc(S(=O)(=O)c2cc3c(Nc4ccc5[nH]c(=O)sc5c4)ncnc3[nH]2)cc1.
What is the InChIKey of 6-[[6-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
The InChIKey is SDIRMANGCFUCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S2/c1-11-2-5-13(6-3-11)30(27,28)17-9-14-18(21-10-22-19(14)25-17)23-12-4-7-15-16(8-12)29-20(26)24-15/h2-10H,1H3,(H,24,26)(H2,21,22,23,25).
What are the key properties of 6-[[6-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one?
6-[[6-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one has a molecular weight of 437.51 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 73442307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).