benzyl-[(9S)-9-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-9H-xanthen-3-yl]carbamic acid

C27H24N4O4S — CID 91398044

IUPACbenzyl-[(9S)-9-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-9H-xanthen-3-yl]carbamic acid
SMILESCC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2cc(N(Cc3ccccc3)C(=O)O)ccc21
InChIInChI=1S/C27H24N4O4S/c1-27(2,24(32)29-25-30-28-16-36-25)23-19-10-6-7-11-21(19)35-22-14-18(12-13-20(22)23)31(26(33)34)15-17-8-4-3-5-9-17/h3-14,16,23H,15H2,1-2H3,(H,33,34)(H,29,30,32)/t23-/m0/s1
InChIKeyDKXWVTGKTUAOTE-QHCPKHFHSA-N
MW500.58 g/mol
LogP6.13
Rot. Bonds6

About benzyl-[(9S)-9-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-9H-xanthen-3-yl]carbamic acid

benzyl-[(9S)-9-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-9H-xanthen-3-yl]carbamic acid (PubChem CID 91398044) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is benzyl-[(9S)-9-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-9H-xanthen-3-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(9S)-9-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-9H-xanthen-3-yl]carbamic acid
PubChem CID91398044
Molecular FormulaC27H24N4O4S
Molecular Weight500.58 g/mol
Exact Mass500.15
IUPAC Namebenzyl-[(9S)-9-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-9H-xanthen-3-yl]carbamic acid
SMILESCC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2cc(N(Cc3ccccc3)C(=O)O)ccc21
InChIInChI=1S/C27H24N4O4S/c1-27(2,24(32)29-25-30-28-16-36-25)23-19-10-6-7-11-21(19)35-22-14-18(12-13-20(22)23)31(26(33)34)15-17-8-4-3-5-9-17/h3-14,16,23H,15H2,1-2H3,(H,33,34)(H,29,30,32)/t23-/m0/s1
InChIKeyDKXWVTGKTUAOTE-QHCPKHFHSA-N
XLogP6.13
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(9S)-9-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-9H-xanthen-3-yl]carbamic acid?
The IUPAC name of benzyl-[(9S)-9-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-9H-xanthen-3-yl]carbamic acid (CID 91398044) is benzyl-[(9S)-9-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-9H-xanthen-3-yl]carbamic acid.
What is the SMILES notation for benzyl-[(9S)-9-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-9H-xanthen-3-yl]carbamic acid?
The canonical SMILES for benzyl-[(9S)-9-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-9H-xanthen-3-yl]carbamic acid is CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2cc(N(Cc3ccccc3)C(=O)O)ccc21.
What is the InChIKey of benzyl-[(9S)-9-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-9H-xanthen-3-yl]carbamic acid?
The InChIKey is DKXWVTGKTUAOTE-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-27(2,24(32)29-25-30-28-16-36-25)23-19-10-6-7-11-21(19)35-22-14-18(12-13-20(22)23)31(26(33)34)15-17-8-4-3-5-9-17/h3-14,16,23H,15H2,1-2H3,(H,33,34)(H,29,30,32)/t23-/m0/s1.
What are the key properties of benzyl-[(9S)-9-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-9H-xanthen-3-yl]carbamic acid?
benzyl-[(9S)-9-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-9H-xanthen-3-yl]carbamic acid has a molecular weight of 500.58 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(9S)-9-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-9H-xanthen-3-yl]carbamic acid is sourced from PubChem (CID 91398044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).