2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid

C24H26N4O7S — CID 56844255

IUPAC2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid
SMILESCc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
InChIInChI=1S/C24H26N4O7S/c1-14-27-19-7-4-16(13-20(19)36-14)28-21(29)8-9-25-24(34)26-10-11-35-17-5-2-15(3-6-17)12-18(22(30)31)23(32)33/h2-7,13,18H,8-12H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H2,25,26,34)
InChIKeyYPEMYPUMNYOIMU-UHFFFAOYSA-N
MW514.56 g/mol
LogP2.64
Rot. Bonds12

About 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid

2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid (PubChem CID 56844255) has the molecular formula C24H26N4O7S and a molecular weight of 514.56 g/mol. Its IUPAC name is 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid
PubChem CID56844255
Molecular FormulaC24H26N4O7S
Molecular Weight514.56 g/mol
Exact Mass514.15
IUPAC Name2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid
SMILESCc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
InChIInChI=1S/C24H26N4O7S/c1-14-27-19-7-4-16(13-20(19)36-14)28-21(29)8-9-25-24(34)26-10-11-35-17-5-2-15(3-6-17)12-18(22(30)31)23(32)33/h2-7,13,18H,8-12H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H2,25,26,34)
InChIKeyYPEMYPUMNYOIMU-UHFFFAOYSA-N
XLogP2.64
TPSA166.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 52.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid?
The IUPAC name of 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid (CID 56844255) is 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid is Cc1nc2ccc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1.
What is the InChIKey of 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid?
The InChIKey is YPEMYPUMNYOIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O7S/c1-14-27-19-7-4-16(13-20(19)36-14)28-21(29)8-9-25-24(34)26-10-11-35-17-5-2-15(3-6-17)12-18(22(30)31)23(32)33/h2-7,13,18H,8-12H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H2,25,26,34).
What are the key properties of 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid?
2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid has a molecular weight of 514.56 g/mol, XLogP of 2.64, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid is sourced from PubChem (CID 56844255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).